From 44e25c6b5123447ffdc1ed76b333270b7cf40180 Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Thu, 12 Oct 2023 14:55:09 +0200 Subject: [PATCH 1/6] AIMD --- dvc.yaml | 5825 +----- main.ipynb | 1510 +- nodes/AL2_0/ASEGeoOpt_1/.gitignore | 2 - nodes/AL2_0/ASEGeoOpt_1/node-meta.json | 1 - nodes/AL2_0/ASEGeoOpt_2/.gitignore | 2 - nodes/AL2_0/ASEGeoOpt_2/node-meta.json | 1 - nodes/AL2_0/ASEMD/.gitignore | 5 - nodes/AL2_0/ASEMD/node-meta.json | 1 - nodes/AL2_0/ASEMD/steps_before_stopping.json | 1 - .../AL2_0/ASEMD_checker_list_0/node-meta.json | 1 - nodes/AL2_0/ASEMD_modifier_0/node-meta.json | 1 - nodes/AL2_0/ASEMD_modifier_1/node-meta.json | 1 - nodes/AL2_0/ASEMD_thermostat/node-meta.json | 1 - nodes/AL2_0/ApaxEnsemble/node-meta.json | 1 - nodes/AL2_0/CP2KSinglePoint_1/.gitignore | 2 - nodes/AL2_0/CP2KSinglePoint_1/node-meta.json | 1 - nodes/AL2_0/CP2KSinglePoint_2/.gitignore | 2 - nodes/AL2_0/CP2KSinglePoint_2/node-meta.json | 1 - .../AL2_0/ConfigurationSelection_1/.gitignore | 2 - 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- x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL_1/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL_2/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL_2/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL_3/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL_3/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL_4/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL_4/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL_5/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL_5/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/bootstrap_0/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/bootstrap_0/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_0/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_0/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_1/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_1/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_2/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_2/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_3/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_3/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_4/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_4/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_5/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/AL2_5/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/isolated_mol/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/isolated_mol/MLModel_1/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/final/MLModel/log.csv: - template: dvc_plots/templates/y_log.json - x: epoch - x_label: epochs - y: val_loss - y_label: validation loss -- nodes/evaluation/BoxScale_13/energies.csv: - x: x - x_label: Scale factor of the initial cell - y: y - y_label: predicted energy -- nodes/final/BoxScale/energies.csv: - x: x - x_label: Scale factor of the initial cell - y: y - y_label: predicted energy stages: - AL2_0_ASEGeoOpt_1: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_0_ASEGeoOpt_1 - deps: - - nodes/AL2_0/ApaxEnsemble/node-meta.json - - nodes/bootstrap_1/ASEMD/metrics_dict.csv - - nodes/bootstrap_1/ASEMD/model - - nodes/bootstrap_1/ASEMD/node-meta.json - - nodes/bootstrap_1/ASEMD/steps_before_stopping.json - - nodes/bootstrap_1/ASEMD/trajectory.h5 - - nodes/bootstrap_1/ASEMD/velocities_cache.json - metrics: - - nodes/AL2_0/ASEGeoOpt_1/node-meta.json: - cache: false - outs: - - nodes/AL2_0/ASEGeoOpt_1/model_outs - - nodes/AL2_0/ASEGeoOpt_1/trajectory.h5 - params: - - AL2_0_ASEGeoOpt_1 - AL2_0_ASEGeoOpt_2: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_0_ASEGeoOpt_2 - deps: - - nodes/AL2_0/ASEGeoOpt_1/model_outs - - nodes/AL2_0/ASEGeoOpt_1/node-meta.json - - nodes/AL2_0/ASEGeoOpt_1/trajectory.h5 - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL2_0/ASEGeoOpt_2/node-meta.json: - cache: false - outs: - - nodes/AL2_0/ASEGeoOpt_2/model_outs - - nodes/AL2_0/ASEGeoOpt_2/trajectory.h5 - params: - - AL2_0_ASEGeoOpt_2 - AL2_0_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_0_ASEMD - deps: - - nodes/AL2_0/ASEMD_checker_list_0/node-meta.json - - nodes/AL2_0/ASEMD_modifier_0/node-meta.json - - nodes/AL2_0/ASEMD_modifier_1/node-meta.json - - nodes/AL2_0/ASEMD_thermostat/node-meta.json - - nodes/AL2_0/ApaxEnsemble/node-meta.json - - nodes/bootstrap_1/ASEMD/metrics_dict.csv - - nodes/bootstrap_1/ASEMD/model - - nodes/bootstrap_1/ASEMD/node-meta.json - - nodes/bootstrap_1/ASEMD/steps_before_stopping.json - - nodes/bootstrap_1/ASEMD/trajectory.h5 - - nodes/bootstrap_1/ASEMD/velocities_cache.json - metrics: - - nodes/AL2_0/ASEMD/node-meta.json: - cache: false - - nodes/AL2_0/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/AL2_0/ASEMD/metrics_dict.csv - - nodes/AL2_0/ASEMD/model - - nodes/AL2_0/ASEMD/trajectory.h5 - - nodes/AL2_0/ASEMD/velocities_cache.json - params: - - AL2_0_ASEMD - AL2_0_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL2_0_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL2_0/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL2_0_ASEMD_checker_list_0 - - zntrack.json: - - AL2_0_ASEMD.checker_list - AL2_0_ASEMD_modifier_0: - cmd: zntrack run ipsuite.nodes.TemperatureOscillatingRampModifier --name AL2_0_ASEMD_modifier_0 - --meta-only - metrics: - - nodes/AL2_0/ASEMD_modifier_0/node-meta.json: - cache: false - params: - - AL2_0_ASEMD_modifier_0 - - zntrack.json: - - AL2_0_ASEMD.modifier - AL2_0_ASEMD_modifier_1: - cmd: zntrack run ipsuite.nodes.BoxOscillatingRampModifier --name AL2_0_ASEMD_modifier_1 - --meta-only - metrics: - - nodes/AL2_0/ASEMD_modifier_1/node-meta.json: - cache: false - params: - - AL2_0_ASEMD_modifier_1 - - zntrack.json: - - AL2_0_ASEMD.modifier - AL2_0_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL2_0_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL2_0/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL2_0_ASEMD_thermostat - - zntrack.json: - - AL2_0_ASEMD.thermostat - AL2_0_ApaxEnsemble: - cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_0_ApaxEnsemble - deps: - - nodes/AL2_0/MLModel/apax_model - - nodes/AL2_0/MLModel/log.csv - - nodes/AL2_0/MLModel/metrics.json - - nodes/AL2_0/MLModel/node-meta.json - - nodes/AL2_0/MLModel/train.log - - nodes/AL2_0/MLModel/train_atoms.extxyz - - nodes/AL2_0/MLModel/val_atoms.extxyz - - nodes/AL2_0/MLModel_1/apax_model - - nodes/AL2_0/MLModel_1/log.csv - - nodes/AL2_0/MLModel_1/metrics.json - - nodes/AL2_0/MLModel_1/node-meta.json - - nodes/AL2_0/MLModel_1/train.log - - nodes/AL2_0/MLModel_1/train_atoms.extxyz - - nodes/AL2_0/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL2_0/ApaxEnsemble/node-meta.json: - cache: false - AL2_0_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_0_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_0/ConfigurationSelection_1/node-meta.json - - nodes/AL2_0/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_0/ConfigurationSelection_1/selection.png - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL2_0/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL2_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_0/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - AL2_0_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_0_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_0/ConfigurationSelection_2/node-meta.json - - nodes/AL2_0/ConfigurationSelection_2/selected_configurations.json - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL2_0/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL2_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_0/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL2_0_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_0_ConfigurationSelection_1 - deps: - - nodes/AL2_0/ASEMD/metrics_dict.csv - - nodes/AL2_0/ASEMD/model - - nodes/AL2_0/ASEMD/node-meta.json - - nodes/AL2_0/ASEMD/steps_before_stopping.json - - nodes/AL2_0/ASEMD/trajectory.h5 - - nodes/AL2_0/ASEMD/velocities_cache.json - metrics: - - nodes/AL2_0/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL2_0/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_0/ConfigurationSelection_1/selection.png - params: - - AL2_0_ConfigurationSelection_1 - AL2_0_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_0_ConfigurationSelection_2 - deps: - - nodes/AL2_0/ASEMD/metrics_dict.csv - - nodes/AL2_0/ASEMD/model - - nodes/AL2_0/ASEMD/node-meta.json - - nodes/AL2_0/ASEMD/steps_before_stopping.json - - nodes/AL2_0/ASEMD/trajectory.h5 - - nodes/AL2_0/ASEMD/velocities_cache.json - - nodes/AL2_0/ConfigurationSelection_1/node-meta.json - - nodes/AL2_0/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_0/ConfigurationSelection_1/selection.png - metrics: - - nodes/AL2_0/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL2_0/ConfigurationSelection_2/selected_configurations.json - params: - - AL2_0_ConfigurationSelection_2 - AL2_0_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_0_MLModel - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_1/cp2k - - nodes/AL_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_2/cp2k - - nodes/AL_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_1/cp2k - - nodes/AL_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_2/cp2k - - nodes/AL_5/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_0/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_2/node-meta.json - - nodes/bootstrap_1/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_1/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_1/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_1/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/AL2_0/MLModel/metrics.json: - cache: false - - nodes/AL2_0/MLModel/node-meta.json: - cache: false - outs: - - nodes/AL2_0/MLModel/apax_model - - nodes/AL2_0/MLModel/log.csv - - nodes/AL2_0/MLModel/train.log - - nodes/AL2_0/MLModel/train_atoms.extxyz - - nodes/AL2_0/MLModel/val_atoms.extxyz + SmilesToAtoms: + cmd: zntrack run ipsuite.nodes.SmilesToAtoms --name SmilesToAtoms params: - - AL2_0_MLModel - - config/apax_al2_1.yaml: - AL2_0_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_0_MLModel_1 - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_1/cp2k - - nodes/AL_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_2/cp2k - - nodes/AL_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_1/cp2k - - nodes/AL_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_2/cp2k - - nodes/AL_5/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_0/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_2/node-meta.json - - nodes/bootstrap_1/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_1/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_1/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_1/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/AL2_0/MLModel_1/metrics.json: - cache: false - - nodes/AL2_0/MLModel_1/node-meta.json: - cache: false + - SmilesToAtoms outs: - - nodes/AL2_0/MLModel_1/apax_model - - nodes/AL2_0/MLModel_1/log.csv - - nodes/AL2_0/MLModel_1/train.log - - nodes/AL2_0/MLModel_1/train_atoms.extxyz - - nodes/AL2_0/MLModel_1/val_atoms.extxyz - params: - - AL2_0_MLModel_1 - - config/apax_al2_2.yaml: - AL2_1_ASEGeoOpt_1: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_1_ASEGeoOpt_1 - deps: - - nodes/AL2_0/ASEMD/metrics_dict.csv - - nodes/AL2_0/ASEMD/model - - nodes/AL2_0/ASEMD/node-meta.json - - nodes/AL2_0/ASEMD/steps_before_stopping.json - - nodes/AL2_0/ASEMD/trajectory.h5 - - nodes/AL2_0/ASEMD/velocities_cache.json - - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/SmilesToAtoms/atoms.h5 + - nodes/SmilesToAtoms/molecule.png metrics: - - nodes/AL2_1/ASEGeoOpt_1/node-meta.json: + - nodes/SmilesToAtoms/node-meta.json: cache: false - outs: - - nodes/AL2_1/ASEGeoOpt_1/model_outs - - nodes/AL2_1/ASEGeoOpt_1/trajectory.h5 - params: - - AL2_1_ASEGeoOpt_1 - AL2_1_ASEGeoOpt_2: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_1_ASEGeoOpt_2 + Packmol: + cmd: zntrack run ipsuite.nodes.Packmol --name Packmol deps: - - nodes/AL2_1/ASEGeoOpt_1/model_outs - - nodes/AL2_1/ASEGeoOpt_1/node-meta.json - - nodes/AL2_1/ASEGeoOpt_1/trajectory.h5 - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL2_1/ASEGeoOpt_2/node-meta.json: - cache: false - outs: - - nodes/AL2_1/ASEGeoOpt_2/model_outs - - nodes/AL2_1/ASEGeoOpt_2/trajectory.h5 + - nodes/SmilesToAtoms/atoms.h5 + - nodes/SmilesToAtoms/molecule.png + - nodes/SmilesToAtoms/node-meta.json params: - - AL2_1_ASEGeoOpt_2 - AL2_1_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_1_ASEMD - deps: - - nodes/AL2_0/ASEMD/metrics_dict.csv - - nodes/AL2_0/ASEMD/model - - nodes/AL2_0/ASEMD/node-meta.json - - nodes/AL2_0/ASEMD/steps_before_stopping.json - - nodes/AL2_0/ASEMD/trajectory.h5 - - nodes/AL2_0/ASEMD/velocities_cache.json - - nodes/AL2_1/ASEMD_checker_list_0/node-meta.json - - nodes/AL2_1/ASEMD_modifier_0/node-meta.json - - nodes/AL2_1/ASEMD_modifier_1/node-meta.json - - nodes/AL2_1/ASEMD_thermostat/node-meta.json - - nodes/AL2_1/ApaxEnsemble/node-meta.json - metrics: - - nodes/AL2_1/ASEMD/node-meta.json: - cache: false - - nodes/AL2_1/ASEMD/steps_before_stopping.json: - cache: false + - Packmol outs: - - nodes/AL2_1/ASEMD/metrics_dict.csv - - nodes/AL2_1/ASEMD/model - - nodes/AL2_1/ASEMD/trajectory.h5 - - nodes/AL2_1/ASEMD/velocities_cache.json - params: - - AL2_1_ASEMD - AL2_1_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL2_1_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL2_1/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL2_1_ASEMD_checker_list_0 - - zntrack.json: - - AL2_1_ASEMD.checker_list - AL2_1_ASEMD_modifier_0: - cmd: zntrack run ipsuite.nodes.TemperatureOscillatingRampModifier --name AL2_1_ASEMD_modifier_0 - --meta-only - metrics: - - nodes/AL2_1/ASEMD_modifier_0/node-meta.json: - cache: false - params: - - AL2_1_ASEMD_modifier_0 - - zntrack.json: - - AL2_1_ASEMD.modifier - AL2_1_ASEMD_modifier_1: - cmd: zntrack run ipsuite.nodes.BoxOscillatingRampModifier --name AL2_1_ASEMD_modifier_1 - --meta-only - metrics: - - nodes/AL2_1/ASEMD_modifier_1/node-meta.json: - cache: false - params: - - AL2_1_ASEMD_modifier_1 - - zntrack.json: - - AL2_1_ASEMD.modifier - AL2_1_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL2_1_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL2_1/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL2_1_ASEMD_thermostat - - zntrack.json: - - AL2_1_ASEMD.thermostat - AL2_1_ApaxEnsemble: - cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_1_ApaxEnsemble - deps: - - nodes/AL2_1/MLModel/apax_model - - nodes/AL2_1/MLModel/log.csv - - nodes/AL2_1/MLModel/metrics.json - - nodes/AL2_1/MLModel/node-meta.json - - nodes/AL2_1/MLModel/train.log - - nodes/AL2_1/MLModel/train_atoms.extxyz - - nodes/AL2_1/MLModel/val_atoms.extxyz - - nodes/AL2_1/MLModel_1/apax_model - - nodes/AL2_1/MLModel_1/log.csv - - nodes/AL2_1/MLModel_1/metrics.json - - nodes/AL2_1/MLModel_1/node-meta.json - - nodes/AL2_1/MLModel_1/train.log - - nodes/AL2_1/MLModel_1/train_atoms.extxyz - - nodes/AL2_1/MLModel_1/val_atoms.extxyz + - nodes/Packmol/atoms.h5 + - nodes/Packmol/packmol metrics: - - nodes/AL2_1/ApaxEnsemble/node-meta.json: + - nodes/Packmol/node-meta.json: cache: false - AL2_1_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_1_CP2KSinglePoint_1 + CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name CP2KSinglePoint deps: - BASIS_MOLOPT - GTH_POTENTIALS - dftd3.dat - - nodes/AL2_1/ConfigurationSelection_1/node-meta.json - - nodes/AL2_1/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_1/ConfigurationSelection_1/selection.png - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL2_1/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL2_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_1/CP2KSinglePoint_1/cp2k + - nodes/Packmol/atoms.h5 + - nodes/Packmol/node-meta.json + - nodes/Packmol/packmol params: - cp2k.yaml: - AL2_1_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_1_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_1/ConfigurationSelection_2/node-meta.json - - nodes/AL2_1/ConfigurationSelection_2/selected_configurations.json + outs: - nodes/CP2KSinglePoint/atoms.h5 - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL2_1/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL2_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_1/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL2_1_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_1_ConfigurationSelection_1 - deps: - - nodes/AL2_1/ASEMD/metrics_dict.csv - - nodes/AL2_1/ASEMD/model - - nodes/AL2_1/ASEMD/node-meta.json - - nodes/AL2_1/ASEMD/steps_before_stopping.json - - nodes/AL2_1/ASEMD/trajectory.h5 - - nodes/AL2_1/ASEMD/velocities_cache.json - metrics: - - nodes/AL2_1/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL2_1/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_1/ConfigurationSelection_1/selection.png - params: - - AL2_1_ConfigurationSelection_1 - AL2_1_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_1_ConfigurationSelection_2 - deps: - - nodes/AL2_1/ASEMD/metrics_dict.csv - - nodes/AL2_1/ASEMD/model - - nodes/AL2_1/ASEMD/node-meta.json - - nodes/AL2_1/ASEMD/steps_before_stopping.json - - nodes/AL2_1/ASEMD/trajectory.h5 - - nodes/AL2_1/ASEMD/velocities_cache.json - - nodes/AL2_1/ConfigurationSelection_1/node-meta.json - - nodes/AL2_1/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_1/ConfigurationSelection_1/selection.png - metrics: - - nodes/AL2_1/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL2_1/ConfigurationSelection_2/selected_configurations.json - params: - - AL2_1_ConfigurationSelection_2 - AL2_1_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_1_MLModel - deps: - - nodes/AL2_0/ASEGeoOpt_2/model_outs - - nodes/AL2_0/ASEGeoOpt_2/node-meta.json - - nodes/AL2_0/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_0/CP2KSinglePoint_1/cp2k - - nodes/AL2_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_0/CP2KSinglePoint_2/cp2k - - nodes/AL2_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_1/cp2k - - nodes/AL_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_2/cp2k - - nodes/AL_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_1/cp2k - - nodes/AL_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_2/cp2k - - nodes/AL_5/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_0/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_2/node-meta.json - - nodes/bootstrap_1/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_1/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_1/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_1/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/AL2_1/MLModel/metrics.json: - cache: false - - nodes/AL2_1/MLModel/node-meta.json: - cache: false - outs: - - nodes/AL2_1/MLModel/apax_model - - nodes/AL2_1/MLModel/log.csv - - nodes/AL2_1/MLModel/train.log - - nodes/AL2_1/MLModel/train_atoms.extxyz - - nodes/AL2_1/MLModel/val_atoms.extxyz - params: - - AL2_1_MLModel - - config/apax_al2_1.yaml: - AL2_1_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_1_MLModel_1 - deps: - - nodes/AL2_0/ASEGeoOpt_2/model_outs - - nodes/AL2_0/ASEGeoOpt_2/node-meta.json - - nodes/AL2_0/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_0/CP2KSinglePoint_1/cp2k - - nodes/AL2_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_0/CP2KSinglePoint_2/cp2k - - nodes/AL2_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_1/cp2k - - nodes/AL_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_2/cp2k - - nodes/AL_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_1/cp2k - - nodes/AL_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_2/cp2k - - nodes/AL_5/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_0/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_2/node-meta.json - - nodes/bootstrap_1/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_1/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_1/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_1/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/AL2_1/MLModel_1/metrics.json: - cache: false - - nodes/AL2_1/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/AL2_1/MLModel_1/apax_model - - nodes/AL2_1/MLModel_1/log.csv - - nodes/AL2_1/MLModel_1/train.log - - nodes/AL2_1/MLModel_1/train_atoms.extxyz - - nodes/AL2_1/MLModel_1/val_atoms.extxyz - params: - - AL2_1_MLModel_1 - - config/apax_al2_2.yaml: - AL2_2_ASEGeoOpt_1: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_2_ASEGeoOpt_1 - deps: - - nodes/AL2_1/ASEMD/metrics_dict.csv - - nodes/AL2_1/ASEMD/model - - nodes/AL2_1/ASEMD/node-meta.json - - nodes/AL2_1/ASEMD/steps_before_stopping.json - - nodes/AL2_1/ASEMD/trajectory.h5 - - nodes/AL2_1/ASEMD/velocities_cache.json - - nodes/AL2_2/ASEGeoOpt_1_checker_list_0/node-meta.json - - nodes/AL2_2/ApaxEnsemble/node-meta.json - metrics: - - nodes/AL2_2/ASEGeoOpt_1/node-meta.json: - cache: false - outs: - - nodes/AL2_2/ASEGeoOpt_1/model_outs - - nodes/AL2_2/ASEGeoOpt_1/trajectory.h5 - params: - - AL2_2_ASEGeoOpt_1 - AL2_2_ASEGeoOpt_1_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL2_2_ASEGeoOpt_1_checker_list_0 - --meta-only metrics: - - nodes/AL2_2/ASEGeoOpt_1_checker_list_0/node-meta.json: + - nodes/CP2KSinglePoint/node-meta.json: cache: false - params: - - AL2_2_ASEGeoOpt_1_checker_list_0 - - zntrack.json: - - AL2_2_ASEGeoOpt_1.checker_list - AL2_2_ASEGeoOpt_2: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_2_ASEGeoOpt_2 + ASEGeoOpt: + cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name ASEGeoOpt deps: - - nodes/AL2_2/ASEGeoOpt_1/model_outs - - nodes/AL2_2/ASEGeoOpt_1/node-meta.json - - nodes/AL2_2/ASEGeoOpt_1/trajectory.h5 - nodes/CP2KSinglePoint/atoms.h5 - nodes/CP2KSinglePoint/cp2k - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL2_2/ASEGeoOpt_2/node-meta.json: - cache: false - outs: - - nodes/AL2_2/ASEGeoOpt_2/model_outs - - nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 - params: - - AL2_2_ASEGeoOpt_2 - AL2_2_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_2_ASEMD - deps: - - nodes/AL2_2/ASEGeoOpt_2/model_outs - - nodes/AL2_2/ASEGeoOpt_2/node-meta.json - - nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_2/ASEMD_checker_list_0/node-meta.json - - nodes/AL2_2/ASEMD_modifier_0/node-meta.json - - nodes/AL2_2/ASEMD_modifier_1/node-meta.json - - nodes/AL2_2/ASEMD_thermostat/node-meta.json - - nodes/AL2_2/ApaxEnsemble/node-meta.json - metrics: - - nodes/AL2_2/ASEMD/node-meta.json: - cache: false - - nodes/AL2_2/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/AL2_2/ASEMD/metrics_dict.csv - - nodes/AL2_2/ASEMD/model - - nodes/AL2_2/ASEMD/trajectory.h5 - - nodes/AL2_2/ASEMD/velocities_cache.json - params: - - AL2_2_ASEMD - AL2_2_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL2_2_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL2_2/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL2_2_ASEMD_checker_list_0 - - zntrack.json: - - AL2_2_ASEMD.checker_list - AL2_2_ASEMD_modifier_0: - cmd: zntrack run ipsuite.nodes.TemperatureOscillatingRampModifier --name AL2_2_ASEMD_modifier_0 - --meta-only - metrics: - - nodes/AL2_2/ASEMD_modifier_0/node-meta.json: - cache: false - params: - - AL2_2_ASEMD_modifier_0 - - zntrack.json: - - AL2_2_ASEMD.modifier - AL2_2_ASEMD_modifier_1: - cmd: zntrack run ipsuite.nodes.BoxOscillatingRampModifier --name AL2_2_ASEMD_modifier_1 - --meta-only - metrics: - - nodes/AL2_2/ASEMD_modifier_1/node-meta.json: - cache: false - params: - - AL2_2_ASEMD_modifier_1 - - zntrack.json: - - AL2_2_ASEMD.modifier - AL2_2_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL2_2_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL2_2/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL2_2_ASEMD_thermostat - - zntrack.json: - - AL2_2_ASEMD.thermostat - AL2_2_ApaxEnsemble: - cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_2_ApaxEnsemble - deps: - - nodes/AL2_2/MLModel/apax_model - - nodes/AL2_2/MLModel/log.csv - - nodes/AL2_2/MLModel/metrics.json - - nodes/AL2_2/MLModel/node-meta.json - - nodes/AL2_2/MLModel/train.log - - nodes/AL2_2/MLModel/train_atoms.extxyz - - nodes/AL2_2/MLModel/val_atoms.extxyz - - nodes/AL2_2/MLModel_1/apax_model - - nodes/AL2_2/MLModel_1/log.csv - - nodes/AL2_2/MLModel_1/metrics.json - - nodes/AL2_2/MLModel_1/node-meta.json - - nodes/AL2_2/MLModel_1/train.log - - nodes/AL2_2/MLModel_1/train_atoms.extxyz - - nodes/AL2_2/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL2_2/ApaxEnsemble/node-meta.json: - cache: false - AL2_2_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_2_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_2/ConfigurationSelection_4/node-meta.json - - nodes/AL2_2/ConfigurationSelection_4/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_4/selection.png - metrics: - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - AL2_2_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_2_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_2/ConfigurationSelection_5/node-meta.json - - nodes/AL2_2/ConfigurationSelection_5/selected_configurations.json - metrics: - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL2_2_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_2_ConfigurationSelection_1 - deps: - - nodes/AL2_0/ASEGeoOpt_2/model_outs - - nodes/AL2_0/ASEGeoOpt_2/node-meta.json - - nodes/AL2_0/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_0/CP2KSinglePoint_1/cp2k - - nodes/AL2_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_1/ASEGeoOpt_2/model_outs - - nodes/AL2_1/ASEGeoOpt_2/node-meta.json - - nodes/AL2_1/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_1/CP2KSinglePoint_1/cp2k - - nodes/AL2_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_1/cp2k - - nodes/AL_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_1/cp2k - - nodes/AL_5/CP2KSinglePoint_1/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_1/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_1/CP2KSinglePoint_1/node-meta.json - metrics: - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - params: - - AL2_2_ConfigurationSelection_1 - AL2_2_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_2_ConfigurationSelection_2 - deps: - - nodes/AL2_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_0/CP2KSinglePoint_2/cp2k - - nodes/AL2_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_1/CP2KSinglePoint_2/cp2k - - nodes/AL2_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_2/cp2k - - nodes/AL_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_2/cp2k - - nodes/AL_5/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - - nodes/bootstrap_0/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_2/node-meta.json - - nodes/bootstrap_1/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_1/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - params: - - AL2_2_ConfigurationSelection_2 - AL2_2_ConfigurationSelection_3: - cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_2_ConfigurationSelection_3 - deps: - - nodes/AL2_2/ASEMD/metrics_dict.csv - - nodes/AL2_2/ASEMD/model - - nodes/AL2_2/ASEMD/node-meta.json - - nodes/AL2_2/ASEMD/steps_before_stopping.json - - nodes/AL2_2/ASEMD/trajectory.h5 - - nodes/AL2_2/ASEMD/velocities_cache.json - metrics: - - nodes/AL2_2/ConfigurationSelection_3/node-meta.json: - cache: false - outs: - - nodes/AL2_2/ConfigurationSelection_3/selected_configurations.json - params: - - AL2_2_ConfigurationSelection_3 - AL2_2_ConfigurationSelection_4: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_2_ConfigurationSelection_4 - deps: - - nodes/AL2_2/ConfigurationSelection_3/node-meta.json - - nodes/AL2_2/ConfigurationSelection_3/selected_configurations.json - metrics: - - nodes/AL2_2/ConfigurationSelection_4/node-meta.json: - cache: false - outs: - - nodes/AL2_2/ConfigurationSelection_4/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_4/selection.png - params: - - AL2_2_ConfigurationSelection_4 - AL2_2_ConfigurationSelection_5: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_2_ConfigurationSelection_5 - deps: - - nodes/AL2_2/ConfigurationSelection_3/node-meta.json - - nodes/AL2_2/ConfigurationSelection_3/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_4/node-meta.json - - nodes/AL2_2/ConfigurationSelection_4/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_4/selection.png - metrics: - - nodes/AL2_2/ConfigurationSelection_5/node-meta.json: - cache: false - outs: - - nodes/AL2_2/ConfigurationSelection_5/selected_configurations.json + - nodes/Packmol/atoms.h5 + - nodes/Packmol/node-meta.json + - nodes/Packmol/packmol params: - - AL2_2_ConfigurationSelection_5 - AL2_2_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_2_MLModel - deps: - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - metrics: - - nodes/AL2_2/MLModel/metrics.json: - cache: false - - nodes/AL2_2/MLModel/node-meta.json: - cache: false + - ASEGeoOpt outs: - - nodes/AL2_2/MLModel/apax_model - - nodes/AL2_2/MLModel/log.csv - - nodes/AL2_2/MLModel/train.log - - nodes/AL2_2/MLModel/train_atoms.extxyz - - nodes/AL2_2/MLModel/val_atoms.extxyz - params: - - AL2_2_MLModel - - config/apax_al2_1.yaml: - AL2_2_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_2_MLModel_1 - deps: - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/trajectory.h5 metrics: - - nodes/AL2_2/MLModel_1/metrics.json: - cache: false - - nodes/AL2_2/MLModel_1/node-meta.json: + - nodes/ASEGeoOpt/node-meta.json: cache: false - outs: - - nodes/AL2_2/MLModel_1/apax_model - - nodes/AL2_2/MLModel_1/log.csv - - nodes/AL2_2/MLModel_1/train.log - - nodes/AL2_2/MLModel_1/train_atoms.extxyz - - nodes/AL2_2/MLModel_1/val_atoms.extxyz - params: - - AL2_2_MLModel_1 - - config/apax_al2_2.yaml: - AL2_3_ASEGeoOpt_1: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_3_ASEGeoOpt_1 - deps: - - nodes/AL2_2/ConfigurationSelection_3/node-meta.json - - nodes/AL2_2/ConfigurationSelection_3/selected_configurations.json - - nodes/AL2_3/ASEGeoOpt_1_checker_list_0/node-meta.json - - nodes/AL2_3/ApaxEnsemble/node-meta.json - metrics: - - nodes/AL2_3/ASEGeoOpt_1/node-meta.json: - cache: false - outs: - - nodes/AL2_3/ASEGeoOpt_1/model_outs - - nodes/AL2_3/ASEGeoOpt_1/trajectory.h5 - params: - - AL2_3_ASEGeoOpt_1 - AL2_3_ASEGeoOpt_1_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL2_3_ASEGeoOpt_1_checker_list_0 - --meta-only - metrics: - - nodes/AL2_3/ASEGeoOpt_1_checker_list_0/node-meta.json: - cache: false - params: - - AL2_3_ASEGeoOpt_1_checker_list_0 - - zntrack.json: - - AL2_3_ASEGeoOpt_1.checker_list - AL2_3_ASEGeoOpt_2: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_3_ASEGeoOpt_2 - deps: - - nodes/AL2_3/ASEGeoOpt_1/model_outs - - nodes/AL2_3/ASEGeoOpt_1/node-meta.json - - nodes/AL2_3/ASEGeoOpt_1/trajectory.h5 - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL2_3/ASEGeoOpt_2/node-meta.json: - cache: false - outs: - - nodes/AL2_3/ASEGeoOpt_2/model_outs - - nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 - params: - - AL2_3_ASEGeoOpt_2 - AL2_3_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_3_ASEMD - deps: - - nodes/AL2_3/ASEGeoOpt_2/model_outs - - nodes/AL2_3/ASEGeoOpt_2/node-meta.json - - nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_3/ASEMD_checker_list_0/node-meta.json - - nodes/AL2_3/ASEMD_modifier_0/node-meta.json - - nodes/AL2_3/ASEMD_modifier_1/node-meta.json - - nodes/AL2_3/ASEMD_thermostat/node-meta.json - - nodes/AL2_3/ApaxEnsemble/node-meta.json - metrics: - - nodes/AL2_3/ASEMD/node-meta.json: - cache: false - - nodes/AL2_3/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/AL2_3/ASEMD/metrics_dict.csv - - nodes/AL2_3/ASEMD/model - - nodes/AL2_3/ASEMD/trajectory.h5 - - nodes/AL2_3/ASEMD/velocities_cache.json - params: - - AL2_3_ASEMD - AL2_3_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL2_3_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL2_3/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL2_3_ASEMD_checker_list_0 - - zntrack.json: - - AL2_3_ASEMD.checker_list - AL2_3_ASEMD_modifier_0: - cmd: zntrack run ipsuite.nodes.TemperatureOscillatingRampModifier --name AL2_3_ASEMD_modifier_0 - --meta-only - metrics: - - nodes/AL2_3/ASEMD_modifier_0/node-meta.json: - cache: false - params: - - AL2_3_ASEMD_modifier_0 - - zntrack.json: - - AL2_3_ASEMD.modifier - AL2_3_ASEMD_modifier_1: - cmd: zntrack run ipsuite.nodes.BoxOscillatingRampModifier --name AL2_3_ASEMD_modifier_1 - --meta-only - metrics: - - nodes/AL2_3/ASEMD_modifier_1/node-meta.json: - cache: false - params: - - AL2_3_ASEMD_modifier_1 - - zntrack.json: - - AL2_3_ASEMD.modifier - AL2_3_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL2_3_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL2_3/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL2_3_ASEMD_thermostat - - zntrack.json: - - AL2_3_ASEMD.thermostat - AL2_3_ApaxEnsemble: - cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_3_ApaxEnsemble - deps: - - nodes/AL2_3/MLModel/apax_model - - nodes/AL2_3/MLModel/log.csv - - nodes/AL2_3/MLModel/metrics.json - - nodes/AL2_3/MLModel/node-meta.json - - nodes/AL2_3/MLModel/train.log - - nodes/AL2_3/MLModel/train_atoms.extxyz - - nodes/AL2_3/MLModel/val_atoms.extxyz - - nodes/AL2_3/MLModel_1/apax_model - - nodes/AL2_3/MLModel_1/log.csv - - nodes/AL2_3/MLModel_1/metrics.json - - nodes/AL2_3/MLModel_1/node-meta.json - - nodes/AL2_3/MLModel_1/train.log - - nodes/AL2_3/MLModel_1/train_atoms.extxyz - - nodes/AL2_3/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL2_3/ApaxEnsemble/node-meta.json: - cache: false - AL2_3_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_3_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_3/ConfigurationSelection_2/node-meta.json - - nodes/AL2_3/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/ConfigurationSelection_2/selection.png - metrics: - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - AL2_3_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_3_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_3/ConfigurationSelection_3/node-meta.json - - nodes/AL2_3/ConfigurationSelection_3/selected_configurations.json - metrics: - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL2_3_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_3_ConfigurationSelection_1 - deps: - - nodes/AL2_3/ASEMD/metrics_dict.csv - - nodes/AL2_3/ASEMD/model - - nodes/AL2_3/ASEMD/node-meta.json - - nodes/AL2_3/ASEMD/steps_before_stopping.json - - nodes/AL2_3/ASEMD/trajectory.h5 - - nodes/AL2_3/ASEMD/velocities_cache.json - metrics: - - nodes/AL2_3/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL2_3/ConfigurationSelection_1/selected_configurations.json - params: - - AL2_3_ConfigurationSelection_1 - AL2_3_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_3_ConfigurationSelection_2 - deps: - - nodes/AL2_3/ConfigurationSelection_1/node-meta.json - - nodes/AL2_3/ConfigurationSelection_1/selected_configurations.json - metrics: - - nodes/AL2_3/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL2_3/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/ConfigurationSelection_2/selection.png - params: - - AL2_3_ConfigurationSelection_2 - AL2_3_ConfigurationSelection_3: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_3_ConfigurationSelection_3 - deps: - - nodes/AL2_3/ConfigurationSelection_1/node-meta.json - - nodes/AL2_3/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/ConfigurationSelection_2/node-meta.json - - nodes/AL2_3/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/ConfigurationSelection_2/selection.png - metrics: - - nodes/AL2_3/ConfigurationSelection_3/node-meta.json: - cache: false - outs: - - nodes/AL2_3/ConfigurationSelection_3/selected_configurations.json - params: - - AL2_3_ConfigurationSelection_3 - AL2_3_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_3_MLModel - deps: - - nodes/AL2_2/ASEGeoOpt_2/model_outs - - nodes/AL2_2/ASEGeoOpt_2/node-meta.json - - nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - metrics: - - nodes/AL2_3/MLModel/metrics.json: - cache: false - - nodes/AL2_3/MLModel/node-meta.json: - cache: false - outs: - - nodes/AL2_3/MLModel/apax_model - - nodes/AL2_3/MLModel/log.csv - - nodes/AL2_3/MLModel/train.log - - nodes/AL2_3/MLModel/train_atoms.extxyz - - nodes/AL2_3/MLModel/val_atoms.extxyz - params: - - AL2_3_MLModel - - config/apax_al2_1.yaml: - AL2_3_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_3_MLModel_1 - deps: - - nodes/AL2_2/ASEGeoOpt_2/model_outs - - nodes/AL2_2/ASEGeoOpt_2/node-meta.json - - nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - metrics: - - nodes/AL2_3/MLModel_1/metrics.json: - cache: false - - nodes/AL2_3/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/AL2_3/MLModel_1/apax_model - - nodes/AL2_3/MLModel_1/log.csv - - nodes/AL2_3/MLModel_1/train.log - - nodes/AL2_3/MLModel_1/train_atoms.extxyz - - nodes/AL2_3/MLModel_1/val_atoms.extxyz - params: - - AL2_3_MLModel_1 - - config/apax_al2_2.yaml: - AL2_4_ASEGeoOpt_1: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_4_ASEGeoOpt_1 - deps: - - nodes/AL2_3/ConfigurationSelection_1/node-meta.json - - nodes/AL2_3/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_4/ASEGeoOpt_1_checker_list_0/node-meta.json - - nodes/AL2_4/ApaxEnsemble/node-meta.json - metrics: - - nodes/AL2_4/ASEGeoOpt_1/node-meta.json: - cache: false - outs: - - nodes/AL2_4/ASEGeoOpt_1/model_outs - - nodes/AL2_4/ASEGeoOpt_1/trajectory.h5 - params: - - AL2_4_ASEGeoOpt_1 - AL2_4_ASEGeoOpt_1_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL2_4_ASEGeoOpt_1_checker_list_0 - --meta-only - metrics: - - nodes/AL2_4/ASEGeoOpt_1_checker_list_0/node-meta.json: - cache: false - params: - - AL2_4_ASEGeoOpt_1_checker_list_0 - - zntrack.json: - - AL2_4_ASEGeoOpt_1.checker_list - AL2_4_ASEGeoOpt_2: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_4_ASEGeoOpt_2 - deps: - - nodes/AL2_4/ASEGeoOpt_1/model_outs - - nodes/AL2_4/ASEGeoOpt_1/node-meta.json - - nodes/AL2_4/ASEGeoOpt_1/trajectory.h5 - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL2_4/ASEGeoOpt_2/node-meta.json: - cache: false - outs: - - nodes/AL2_4/ASEGeoOpt_2/model_outs - - nodes/AL2_4/ASEGeoOpt_2/trajectory.h5 - params: - - AL2_4_ASEGeoOpt_2 - AL2_4_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_4_ASEMD - deps: - - nodes/AL2_4/ASEGeoOpt_2/model_outs - - nodes/AL2_4/ASEGeoOpt_2/node-meta.json - - nodes/AL2_4/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_4/ASEMD_checker_list_0/node-meta.json - - nodes/AL2_4/ASEMD_modifier_0/node-meta.json - - nodes/AL2_4/ASEMD_modifier_1/node-meta.json - - nodes/AL2_4/ASEMD_thermostat/node-meta.json - - nodes/AL2_4/ApaxEnsemble/node-meta.json - metrics: - - nodes/AL2_4/ASEMD/node-meta.json: - cache: false - - nodes/AL2_4/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/AL2_4/ASEMD/metrics_dict.csv - - nodes/AL2_4/ASEMD/model - - nodes/AL2_4/ASEMD/trajectory.h5 - - nodes/AL2_4/ASEMD/velocities_cache.json - params: - - AL2_4_ASEMD - AL2_4_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL2_4_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL2_4/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL2_4_ASEMD_checker_list_0 - - zntrack.json: - - AL2_4_ASEMD.checker_list - AL2_4_ASEMD_modifier_0: - cmd: zntrack run ipsuite.nodes.TemperatureOscillatingRampModifier --name AL2_4_ASEMD_modifier_0 - --meta-only - metrics: - - nodes/AL2_4/ASEMD_modifier_0/node-meta.json: - cache: false - params: - - AL2_4_ASEMD_modifier_0 - - zntrack.json: - - AL2_4_ASEMD.modifier - AL2_4_ASEMD_modifier_1: - cmd: zntrack run ipsuite.nodes.BoxOscillatingRampModifier --name AL2_4_ASEMD_modifier_1 - --meta-only - metrics: - - nodes/AL2_4/ASEMD_modifier_1/node-meta.json: - cache: false - params: - - AL2_4_ASEMD_modifier_1 - - zntrack.json: - - AL2_4_ASEMD.modifier - AL2_4_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL2_4_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL2_4/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL2_4_ASEMD_thermostat - - zntrack.json: - - AL2_4_ASEMD.thermostat - AL2_4_ApaxEnsemble: - cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_4_ApaxEnsemble - deps: - - nodes/AL2_4/MLModel/apax_model - - nodes/AL2_4/MLModel/log.csv - - nodes/AL2_4/MLModel/metrics.json - - nodes/AL2_4/MLModel/node-meta.json - - nodes/AL2_4/MLModel/train.log - - nodes/AL2_4/MLModel/train_atoms.extxyz - - nodes/AL2_4/MLModel/val_atoms.extxyz - - nodes/AL2_4/MLModel_1/apax_model - - nodes/AL2_4/MLModel_1/log.csv - - nodes/AL2_4/MLModel_1/metrics.json - - nodes/AL2_4/MLModel_1/node-meta.json - - nodes/AL2_4/MLModel_1/train.log - - nodes/AL2_4/MLModel_1/train_atoms.extxyz - - nodes/AL2_4/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL2_4/ApaxEnsemble/node-meta.json: - cache: false - AL2_4_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_4_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_4/ConfigurationSelection_2/node-meta.json - - nodes/AL2_4/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_4/ConfigurationSelection_2/selection.png - metrics: - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - AL2_4_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_4_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_4/ConfigurationSelection_3/node-meta.json - - nodes/AL2_4/ConfigurationSelection_3/selected_configurations.json - metrics: - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL2_4_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_4_ConfigurationSelection_1 - deps: - - nodes/AL2_4/ASEMD/metrics_dict.csv - - nodes/AL2_4/ASEMD/model - - nodes/AL2_4/ASEMD/node-meta.json - - nodes/AL2_4/ASEMD/steps_before_stopping.json - - nodes/AL2_4/ASEMD/trajectory.h5 - - nodes/AL2_4/ASEMD/velocities_cache.json - metrics: - - nodes/AL2_4/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL2_4/ConfigurationSelection_1/selected_configurations.json - params: - - AL2_4_ConfigurationSelection_1 - AL2_4_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_4_ConfigurationSelection_2 - deps: - - nodes/AL2_4/ConfigurationSelection_1/node-meta.json - - nodes/AL2_4/ConfigurationSelection_1/selected_configurations.json - metrics: - - nodes/AL2_4/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL2_4/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_4/ConfigurationSelection_2/selection.png - params: - - AL2_4_ConfigurationSelection_2 - AL2_4_ConfigurationSelection_3: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_4_ConfigurationSelection_3 - deps: - - nodes/AL2_4/ConfigurationSelection_1/node-meta.json - - nodes/AL2_4/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_4/ConfigurationSelection_2/node-meta.json - - nodes/AL2_4/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_4/ConfigurationSelection_2/selection.png - metrics: - - nodes/AL2_4/ConfigurationSelection_3/node-meta.json: - cache: false - outs: - - nodes/AL2_4/ConfigurationSelection_3/selected_configurations.json - params: - - AL2_4_ConfigurationSelection_3 - AL2_4_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_4_MLModel - deps: - - nodes/AL2_2/ASEGeoOpt_2/model_outs - - nodes/AL2_2/ASEGeoOpt_2/node-meta.json - - nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/ASEGeoOpt_2/model_outs - - nodes/AL2_3/ASEGeoOpt_2/node-meta.json - - nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/AL2_4/MLModel/metrics.json: - cache: false - - nodes/AL2_4/MLModel/node-meta.json: - cache: false - outs: - - nodes/AL2_4/MLModel/apax_model - - nodes/AL2_4/MLModel/log.csv - - nodes/AL2_4/MLModel/train.log - - nodes/AL2_4/MLModel/train_atoms.extxyz - - nodes/AL2_4/MLModel/val_atoms.extxyz - params: - - AL2_4_MLModel - - config/apax_al2_1.yaml: - AL2_4_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_4_MLModel_1 - deps: - - nodes/AL2_2/ASEGeoOpt_2/model_outs - - nodes/AL2_2/ASEGeoOpt_2/node-meta.json - - nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/ASEGeoOpt_2/model_outs - - nodes/AL2_3/ASEGeoOpt_2/node-meta.json - - nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/AL2_4/MLModel_1/metrics.json: - cache: false - - nodes/AL2_4/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/AL2_4/MLModel_1/apax_model - - nodes/AL2_4/MLModel_1/log.csv - - nodes/AL2_4/MLModel_1/train.log - - nodes/AL2_4/MLModel_1/train_atoms.extxyz - - nodes/AL2_4/MLModel_1/val_atoms.extxyz - params: - - AL2_4_MLModel_1 - - config/apax_al2_2.yaml: - AL2_5_ASEGeoOpt_1: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt_1 - deps: - - nodes/AL2_4/ConfigurationSelection_1/node-meta.json - - nodes/AL2_4/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ASEGeoOpt_1_checker_list_0/node-meta.json - - nodes/AL2_5/ApaxEnsemble/node-meta.json - metrics: - - nodes/AL2_5/ASEGeoOpt_1/node-meta.json: - cache: false - outs: - - nodes/AL2_5/ASEGeoOpt_1/model_outs - - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 - params: - - AL2_5_ASEGeoOpt_1 - AL2_5_ASEGeoOpt_1_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL2_5_ASEGeoOpt_1_checker_list_0 - --meta-only - metrics: - - nodes/AL2_5/ASEGeoOpt_1_checker_list_0/node-meta.json: - cache: false - params: - - AL2_5_ASEGeoOpt_1_checker_list_0 - - zntrack.json: - - AL2_5_ASEGeoOpt_1.checker_list - AL2_5_ASEGeoOpt_2: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt_2 - deps: - - nodes/AL2_5/ASEGeoOpt_1/model_outs - - nodes/AL2_5/ASEGeoOpt_1/node-meta.json - - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL2_5/ASEGeoOpt_2/node-meta.json: - cache: false - outs: - - nodes/AL2_5/ASEGeoOpt_2/model_outs - - nodes/AL2_5/ASEGeoOpt_2/trajectory.h5 - params: - - AL2_5_ASEGeoOpt_2 - AL2_5_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_5_ASEMD - deps: - - nodes/AL2_5/ASEGeoOpt_2/model_outs - - nodes/AL2_5/ASEGeoOpt_2/node-meta.json - - nodes/AL2_5/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_5/ASEMD_checker_list_0/node-meta.json - - nodes/AL2_5/ASEMD_modifier_0/node-meta.json - - nodes/AL2_5/ASEMD_modifier_1/node-meta.json - - nodes/AL2_5/ASEMD_thermostat/node-meta.json - - nodes/AL2_5/ApaxEnsemble/node-meta.json - metrics: - - nodes/AL2_5/ASEMD/node-meta.json: - cache: false - - nodes/AL2_5/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/AL2_5/ASEMD/metrics_dict.csv - - nodes/AL2_5/ASEMD/model - - nodes/AL2_5/ASEMD/trajectory.h5 - - nodes/AL2_5/ASEMD/velocities_cache.json - params: - - AL2_5_ASEMD - AL2_5_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL2_5_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL2_5/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL2_5_ASEMD_checker_list_0 - - zntrack.json: - - AL2_5_ASEMD.checker_list - AL2_5_ASEMD_modifier_0: - cmd: zntrack run ipsuite.nodes.TemperatureOscillatingRampModifier --name AL2_5_ASEMD_modifier_0 - --meta-only - metrics: - - nodes/AL2_5/ASEMD_modifier_0/node-meta.json: - cache: false - params: - - AL2_5_ASEMD_modifier_0 - - zntrack.json: - - AL2_5_ASEMD.modifier - AL2_5_ASEMD_modifier_1: - cmd: zntrack run ipsuite.nodes.BoxOscillatingRampModifier --name AL2_5_ASEMD_modifier_1 - --meta-only - metrics: - - nodes/AL2_5/ASEMD_modifier_1/node-meta.json: - cache: false - params: - - AL2_5_ASEMD_modifier_1 - - zntrack.json: - - AL2_5_ASEMD.modifier - AL2_5_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL2_5_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL2_5/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL2_5_ASEMD_thermostat - - zntrack.json: - - AL2_5_ASEMD.thermostat - AL2_5_ApaxEnsemble: - cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_5_ApaxEnsemble - deps: - - nodes/AL2_5/MLModel/apax_model - - nodes/AL2_5/MLModel/log.csv - - nodes/AL2_5/MLModel/metrics.json - - nodes/AL2_5/MLModel/node-meta.json - - nodes/AL2_5/MLModel/train.log - - nodes/AL2_5/MLModel/train_atoms.extxyz - - nodes/AL2_5/MLModel/val_atoms.extxyz - - nodes/AL2_5/MLModel_1/apax_model - - nodes/AL2_5/MLModel_1/log.csv - - nodes/AL2_5/MLModel_1/metrics.json - - nodes/AL2_5/MLModel_1/node-meta.json - - nodes/AL2_5/MLModel_1/train.log - - nodes/AL2_5/MLModel_1/train_atoms.extxyz - - nodes/AL2_5/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL2_5/ApaxEnsemble/node-meta.json: - cache: false - AL2_5_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_5/ConfigurationSelection_2/node-meta.json - - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_2/selection.png - metrics: - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - AL2_5_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_5/ConfigurationSelection_3/node-meta.json - - nodes/AL2_5/ConfigurationSelection_3/selected_configurations.json - metrics: - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL2_5_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_5_ConfigurationSelection_1 - deps: - - nodes/AL2_5/ASEMD/metrics_dict.csv - - nodes/AL2_5/ASEMD/model - - nodes/AL2_5/ASEMD/node-meta.json - - nodes/AL2_5/ASEMD/steps_before_stopping.json - - nodes/AL2_5/ASEMD/trajectory.h5 - - nodes/AL2_5/ASEMD/velocities_cache.json - metrics: - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - params: - - AL2_5_ConfigurationSelection_1 - AL2_5_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_5_ConfigurationSelection_2 - deps: - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - metrics: - - nodes/AL2_5/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_2/selection.png - params: - - AL2_5_ConfigurationSelection_2 - AL2_5_ConfigurationSelection_3: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_5_ConfigurationSelection_3 - deps: - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_2/node-meta.json - - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_2/selection.png - metrics: - - nodes/AL2_5/ConfigurationSelection_3/node-meta.json: - cache: false - outs: - - nodes/AL2_5/ConfigurationSelection_3/selected_configurations.json - params: - - AL2_5_ConfigurationSelection_3 - AL2_5_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_5_MLModel - deps: - - nodes/AL2_2/ASEGeoOpt_2/model_outs - - nodes/AL2_2/ASEGeoOpt_2/node-meta.json - - nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/ASEGeoOpt_2/model_outs - - nodes/AL2_3/ASEGeoOpt_2/node-meta.json - - nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/ASEGeoOpt_2/model_outs - - nodes/AL2_4/ASEGeoOpt_2/node-meta.json - - nodes/AL2_4/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/AL2_5/MLModel/metrics.json: - cache: false - - nodes/AL2_5/MLModel/node-meta.json: - cache: false - outs: - - nodes/AL2_5/MLModel/apax_model - - nodes/AL2_5/MLModel/log.csv - - nodes/AL2_5/MLModel/train.log - - nodes/AL2_5/MLModel/train_atoms.extxyz - - nodes/AL2_5/MLModel/val_atoms.extxyz - params: - - AL2_5_MLModel - - config/apax_al2_1.yaml: - AL2_5_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL2_5_MLModel_1 - deps: - - nodes/AL2_2/ASEGeoOpt_2/model_outs - - nodes/AL2_2/ASEGeoOpt_2/node-meta.json - - nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/ASEGeoOpt_2/model_outs - - nodes/AL2_3/ASEGeoOpt_2/node-meta.json - - nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/ASEGeoOpt_2/model_outs - - nodes/AL2_4/ASEGeoOpt_2/node-meta.json - - nodes/AL2_4/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/AL2_5/MLModel_1/metrics.json: - cache: false - - nodes/AL2_5/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/AL2_5/MLModel_1/apax_model - - nodes/AL2_5/MLModel_1/log.csv - - nodes/AL2_5/MLModel_1/train.log - - nodes/AL2_5/MLModel_1/train_atoms.extxyz - - nodes/AL2_5/MLModel_1/val_atoms.extxyz - params: - - AL2_5_MLModel_1 - - config/apax_al2_2.yaml: - AL_0_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL_0_ASEMD - deps: - - nodes/AL_0/ASEMD_checker_list_0/node-meta.json - - nodes/AL_0/ASEMD_thermostat/node-meta.json - - nodes/AL_0/EnsembleModel/node-meta.json - - nodes/AL_0/EnsembleModel/uuid.json - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - metrics: - - nodes/AL_0/ASEMD/node-meta.json: - cache: false - - nodes/AL_0/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/AL_0/ASEMD/metrics_dict.csv - - nodes/AL_0/ASEMD/model - - nodes/AL_0/ASEMD/trajectory.h5 - - nodes/AL_0/ASEMD/velocities_cache.json - params: - - AL_0_ASEMD - AL_0_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL_0_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL_0/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL_0_ASEMD_checker_list_0 - - zntrack.json: - - AL_0_ASEMD.checker_list - AL_0_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL_0_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL_0/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL_0_ASEMD_thermostat - - zntrack.json: - - AL_0_ASEMD.thermostat - AL_0_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_0_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_0/ConfigurationSelection_1/node-meta.json - - nodes/AL_0/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_0/ConfigurationSelection_1/selection.png - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - AL_0_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_0_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_0/ConfigurationSelection_2/node-meta.json - - nodes/AL_0/ConfigurationSelection_2/selected_configurations.json - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL_0_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_0_ConfigurationSelection_1 - deps: - - nodes/AL_0/ASEMD/metrics_dict.csv - - nodes/AL_0/ASEMD/model - - nodes/AL_0/ASEMD/node-meta.json - - nodes/AL_0/ASEMD/steps_before_stopping.json - - nodes/AL_0/ASEMD/trajectory.h5 - - nodes/AL_0/ASEMD/velocities_cache.json - metrics: - - nodes/AL_0/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL_0/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_0/ConfigurationSelection_1/selection.png - params: - - AL_0_ConfigurationSelection_1 - AL_0_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL_0_ConfigurationSelection_2 - deps: - - nodes/AL_0/ASEMD/metrics_dict.csv - - nodes/AL_0/ASEMD/model - - nodes/AL_0/ASEMD/node-meta.json - - nodes/AL_0/ASEMD/steps_before_stopping.json - - nodes/AL_0/ASEMD/trajectory.h5 - - nodes/AL_0/ASEMD/velocities_cache.json - - nodes/AL_0/ConfigurationSelection_1/node-meta.json - - nodes/AL_0/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_0/ConfigurationSelection_1/selection.png - metrics: - - nodes/AL_0/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL_0/ConfigurationSelection_2/selected_configurations.json - params: - - AL_0_ConfigurationSelection_2 - AL_0_EnergyUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.EnergyUncertaintyHistogram --name AL_0_EnergyUncertaintyHistogram - deps: - - nodes/AL_0/ASEMD/metrics_dict.csv - - nodes/AL_0/ASEMD/model - - nodes/AL_0/ASEMD/node-meta.json - - nodes/AL_0/ASEMD/steps_before_stopping.json - - nodes/AL_0/ASEMD/trajectory.h5 - - nodes/AL_0/ASEMD/velocities_cache.json - metrics: - - nodes/AL_0/EnergyUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_0/EnergyUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_0/EnergyUncertaintyHistogram/labels_df.csv - - nodes/AL_0/EnergyUncertaintyHistogram/plots - params: - - AL_0_EnergyUncertaintyHistogram - AL_0_EnsembleModel: - cmd: zntrack run ipsuite.nodes.EnsembleModel --name AL_0_EnsembleModel - deps: - - nodes/AL_0/MLModel/apax_model - - nodes/AL_0/MLModel/log.csv - - nodes/AL_0/MLModel/metrics.json - - nodes/AL_0/MLModel/node-meta.json - - nodes/AL_0/MLModel/train.log - - nodes/AL_0/MLModel/train_atoms.extxyz - - nodes/AL_0/MLModel/val_atoms.extxyz - - nodes/AL_0/MLModel_1/apax_model - - nodes/AL_0/MLModel_1/log.csv - - nodes/AL_0/MLModel_1/metrics.json - - nodes/AL_0/MLModel_1/node-meta.json - - nodes/AL_0/MLModel_1/train.log - - nodes/AL_0/MLModel_1/train_atoms.extxyz - - nodes/AL_0/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL_0/EnsembleModel/node-meta.json: - cache: false - outs: - - nodes/AL_0/EnsembleModel/uuid.json - AL_0_ForcesUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.ForcesUncertaintyHistogram --name AL_0_ForcesUncertaintyHistogram - deps: - - nodes/AL_0/ASEMD/metrics_dict.csv - - nodes/AL_0/ASEMD/model - - nodes/AL_0/ASEMD/node-meta.json - - nodes/AL_0/ASEMD/steps_before_stopping.json - - nodes/AL_0/ASEMD/trajectory.h5 - - nodes/AL_0/ASEMD/velocities_cache.json - metrics: - - nodes/AL_0/ForcesUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_0/ForcesUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_0/ForcesUncertaintyHistogram/labels_df.csv - - nodes/AL_0/ForcesUncertaintyHistogram/plots - params: - - AL_0_ForcesUncertaintyHistogram - AL_0_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL_0_MLModel - deps: - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_0/MLModel/metrics.json: - cache: false - - nodes/AL_0/MLModel/node-meta.json: - cache: false - outs: - - nodes/AL_0/MLModel/apax_model - - nodes/AL_0/MLModel/log.csv - - nodes/AL_0/MLModel/train.log - - nodes/AL_0/MLModel/train_atoms.extxyz - - nodes/AL_0/MLModel/val_atoms.extxyz - params: - - AL_0_MLModel - - config/apax_1.yaml: - AL_0_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL_0_MLModel_1 - deps: - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_0/MLModel_1/metrics.json: - cache: false - - nodes/AL_0/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/AL_0/MLModel_1/apax_model - - nodes/AL_0/MLModel_1/log.csv - - nodes/AL_0/MLModel_1/train.log - - nodes/AL_0/MLModel_1/train_atoms.extxyz - - nodes/AL_0/MLModel_1/val_atoms.extxyz - params: - - AL_0_MLModel_1 - - config/apax_2.yaml: - AL_1_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL_1_ASEMD - deps: - - nodes/AL_1/ASEMD_checker_list_0/node-meta.json - - nodes/AL_1/ASEMD_thermostat/node-meta.json - - nodes/AL_1/EnsembleModel/node-meta.json - - nodes/AL_1/EnsembleModel/uuid.json - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - metrics: - - nodes/AL_1/ASEMD/node-meta.json: - cache: false - - nodes/AL_1/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/AL_1/ASEMD/metrics_dict.csv - - nodes/AL_1/ASEMD/model - - nodes/AL_1/ASEMD/trajectory.h5 - - nodes/AL_1/ASEMD/velocities_cache.json - params: - - AL_1_ASEMD - AL_1_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL_1_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL_1/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL_1_ASEMD_checker_list_0 - - zntrack.json: - - AL_1_ASEMD.checker_list - AL_1_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL_1_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL_1/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL_1_ASEMD_thermostat - - zntrack.json: - - AL_1_ASEMD.thermostat - AL_1_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_1_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_1/ConfigurationSelection_1/node-meta.json - - nodes/AL_1/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_1/ConfigurationSelection_1/selection.png - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - AL_1_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_1_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_1/ConfigurationSelection_2/node-meta.json - - nodes/AL_1/ConfigurationSelection_2/selected_configurations.json - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL_1_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_1_ConfigurationSelection_1 - deps: - - nodes/AL_1/ASEMD/metrics_dict.csv - - nodes/AL_1/ASEMD/model - - nodes/AL_1/ASEMD/node-meta.json - - nodes/AL_1/ASEMD/steps_before_stopping.json - - nodes/AL_1/ASEMD/trajectory.h5 - - nodes/AL_1/ASEMD/velocities_cache.json - metrics: - - nodes/AL_1/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL_1/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_1/ConfigurationSelection_1/selection.png - params: - - AL_1_ConfigurationSelection_1 - AL_1_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL_1_ConfigurationSelection_2 - deps: - - nodes/AL_1/ASEMD/metrics_dict.csv - - nodes/AL_1/ASEMD/model - - nodes/AL_1/ASEMD/node-meta.json - - nodes/AL_1/ASEMD/steps_before_stopping.json - - nodes/AL_1/ASEMD/trajectory.h5 - - nodes/AL_1/ASEMD/velocities_cache.json - - nodes/AL_1/ConfigurationSelection_1/node-meta.json - - nodes/AL_1/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_1/ConfigurationSelection_1/selection.png - metrics: - - nodes/AL_1/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL_1/ConfigurationSelection_2/selected_configurations.json - params: - - AL_1_ConfigurationSelection_2 - AL_1_EnergyUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.EnergyUncertaintyHistogram --name AL_1_EnergyUncertaintyHistogram - deps: - - nodes/AL_1/ASEMD/metrics_dict.csv - - nodes/AL_1/ASEMD/model - - nodes/AL_1/ASEMD/node-meta.json - - nodes/AL_1/ASEMD/steps_before_stopping.json - - nodes/AL_1/ASEMD/trajectory.h5 - - nodes/AL_1/ASEMD/velocities_cache.json - metrics: - - nodes/AL_1/EnergyUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_1/EnergyUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_1/EnergyUncertaintyHistogram/labels_df.csv - - nodes/AL_1/EnergyUncertaintyHistogram/plots - params: - - AL_1_EnergyUncertaintyHistogram - AL_1_EnsembleModel: - cmd: zntrack run ipsuite.nodes.EnsembleModel --name AL_1_EnsembleModel - deps: - - nodes/AL_1/MLModel/apax_model - - nodes/AL_1/MLModel/log.csv - - nodes/AL_1/MLModel/metrics.json - - nodes/AL_1/MLModel/node-meta.json - - nodes/AL_1/MLModel/train.log - - nodes/AL_1/MLModel/train_atoms.extxyz - - nodes/AL_1/MLModel/val_atoms.extxyz - - nodes/AL_1/MLModel_1/apax_model - - nodes/AL_1/MLModel_1/log.csv - - nodes/AL_1/MLModel_1/metrics.json - - nodes/AL_1/MLModel_1/node-meta.json - - nodes/AL_1/MLModel_1/train.log - - nodes/AL_1/MLModel_1/train_atoms.extxyz - - nodes/AL_1/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL_1/EnsembleModel/node-meta.json: - cache: false - outs: - - nodes/AL_1/EnsembleModel/uuid.json - AL_1_ForcesUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.ForcesUncertaintyHistogram --name AL_1_ForcesUncertaintyHistogram - deps: - - nodes/AL_1/ASEMD/metrics_dict.csv - - nodes/AL_1/ASEMD/model - - nodes/AL_1/ASEMD/node-meta.json - - nodes/AL_1/ASEMD/steps_before_stopping.json - - nodes/AL_1/ASEMD/trajectory.h5 - - nodes/AL_1/ASEMD/velocities_cache.json - metrics: - - nodes/AL_1/ForcesUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_1/ForcesUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_1/ForcesUncertaintyHistogram/labels_df.csv - - nodes/AL_1/ForcesUncertaintyHistogram/plots - params: - - AL_1_ForcesUncertaintyHistogram - AL_1_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL_1_MLModel - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_1/MLModel/metrics.json: - cache: false - - nodes/AL_1/MLModel/node-meta.json: - cache: false - outs: - - nodes/AL_1/MLModel/apax_model - - nodes/AL_1/MLModel/log.csv - - nodes/AL_1/MLModel/train.log - - nodes/AL_1/MLModel/train_atoms.extxyz - - nodes/AL_1/MLModel/val_atoms.extxyz - params: - - AL_1_MLModel - - config/apax_1.yaml: - AL_1_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL_1_MLModel_1 - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_1/MLModel_1/metrics.json: - cache: false - - nodes/AL_1/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/AL_1/MLModel_1/apax_model - - nodes/AL_1/MLModel_1/log.csv - - nodes/AL_1/MLModel_1/train.log - - nodes/AL_1/MLModel_1/train_atoms.extxyz - - nodes/AL_1/MLModel_1/val_atoms.extxyz - params: - - AL_1_MLModel_1 - - config/apax_2.yaml: - AL_2_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL_2_ASEMD - deps: - - nodes/AL_2/ASEMD_checker_list_0/node-meta.json - - nodes/AL_2/ASEMD_thermostat/node-meta.json - - nodes/AL_2/EnsembleModel/node-meta.json - - nodes/AL_2/EnsembleModel/uuid.json - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - metrics: - - nodes/AL_2/ASEMD/node-meta.json: - cache: false - - nodes/AL_2/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/AL_2/ASEMD/metrics_dict.csv - - nodes/AL_2/ASEMD/model - - nodes/AL_2/ASEMD/trajectory.h5 - - nodes/AL_2/ASEMD/velocities_cache.json - params: - - AL_2_ASEMD - AL_2_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL_2_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL_2/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL_2_ASEMD_checker_list_0 - - zntrack.json: - - AL_2_ASEMD.checker_list - AL_2_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL_2_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL_2/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL_2_ASEMD_thermostat - - zntrack.json: - - AL_2_ASEMD.thermostat - AL_2_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_2_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_2/ConfigurationSelection_1/node-meta.json - - nodes/AL_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_2/ConfigurationSelection_1/selection.png - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - AL_2_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_2_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_2/ConfigurationSelection_2/node-meta.json - - nodes/AL_2/ConfigurationSelection_2/selected_configurations.json - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL_2_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_2_ConfigurationSelection_1 - deps: - - nodes/AL_2/ASEMD/metrics_dict.csv - - nodes/AL_2/ASEMD/model - - nodes/AL_2/ASEMD/node-meta.json - - nodes/AL_2/ASEMD/steps_before_stopping.json - - nodes/AL_2/ASEMD/trajectory.h5 - - nodes/AL_2/ASEMD/velocities_cache.json - metrics: - - nodes/AL_2/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_2/ConfigurationSelection_1/selection.png - params: - - AL_2_ConfigurationSelection_1 - AL_2_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL_2_ConfigurationSelection_2 - deps: - - nodes/AL_2/ASEMD/metrics_dict.csv - - nodes/AL_2/ASEMD/model - - nodes/AL_2/ASEMD/node-meta.json - - nodes/AL_2/ASEMD/steps_before_stopping.json - - nodes/AL_2/ASEMD/trajectory.h5 - - nodes/AL_2/ASEMD/velocities_cache.json - - nodes/AL_2/ConfigurationSelection_1/node-meta.json - - nodes/AL_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_2/ConfigurationSelection_1/selection.png - metrics: - - nodes/AL_2/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL_2/ConfigurationSelection_2/selected_configurations.json - params: - - AL_2_ConfigurationSelection_2 - AL_2_EnergyUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.EnergyUncertaintyHistogram --name AL_2_EnergyUncertaintyHistogram - deps: - - nodes/AL_2/ASEMD/metrics_dict.csv - - nodes/AL_2/ASEMD/model - - nodes/AL_2/ASEMD/node-meta.json - - nodes/AL_2/ASEMD/steps_before_stopping.json - - nodes/AL_2/ASEMD/trajectory.h5 - - nodes/AL_2/ASEMD/velocities_cache.json - metrics: - - nodes/AL_2/EnergyUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_2/EnergyUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_2/EnergyUncertaintyHistogram/labels_df.csv - - nodes/AL_2/EnergyUncertaintyHistogram/plots - params: - - AL_2_EnergyUncertaintyHistogram - AL_2_EnsembleModel: - cmd: zntrack run ipsuite.nodes.EnsembleModel --name AL_2_EnsembleModel - deps: - - nodes/AL_2/MLModel/apax_model - - nodes/AL_2/MLModel/log.csv - - nodes/AL_2/MLModel/metrics.json - - nodes/AL_2/MLModel/node-meta.json - - nodes/AL_2/MLModel/train.log - - nodes/AL_2/MLModel/train_atoms.extxyz - - nodes/AL_2/MLModel/val_atoms.extxyz - - nodes/AL_2/MLModel_1/apax_model - - nodes/AL_2/MLModel_1/log.csv - - nodes/AL_2/MLModel_1/metrics.json - - nodes/AL_2/MLModel_1/node-meta.json - - nodes/AL_2/MLModel_1/train.log - - nodes/AL_2/MLModel_1/train_atoms.extxyz - - nodes/AL_2/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL_2/EnsembleModel/node-meta.json: - cache: false - outs: - - nodes/AL_2/EnsembleModel/uuid.json - AL_2_ForcesUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.ForcesUncertaintyHistogram --name AL_2_ForcesUncertaintyHistogram - deps: - - nodes/AL_2/ASEMD/metrics_dict.csv - - nodes/AL_2/ASEMD/model - - nodes/AL_2/ASEMD/node-meta.json - - nodes/AL_2/ASEMD/steps_before_stopping.json - - nodes/AL_2/ASEMD/trajectory.h5 - - nodes/AL_2/ASEMD/velocities_cache.json - metrics: - - nodes/AL_2/ForcesUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_2/ForcesUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_2/ForcesUncertaintyHistogram/labels_df.csv - - nodes/AL_2/ForcesUncertaintyHistogram/plots - params: - - AL_2_ForcesUncertaintyHistogram - AL_2_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL_2_MLModel - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_2/MLModel/metrics.json: - cache: false - - nodes/AL_2/MLModel/node-meta.json: - cache: false - outs: - - nodes/AL_2/MLModel/apax_model - - nodes/AL_2/MLModel/log.csv - - nodes/AL_2/MLModel/train.log - - nodes/AL_2/MLModel/train_atoms.extxyz - - nodes/AL_2/MLModel/val_atoms.extxyz - params: - - AL_2_MLModel - - config/apax_1.yaml: - AL_2_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL_2_MLModel_1 - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_2/MLModel_1/metrics.json: - cache: false - - nodes/AL_2/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/AL_2/MLModel_1/apax_model - - nodes/AL_2/MLModel_1/log.csv - - nodes/AL_2/MLModel_1/train.log - - nodes/AL_2/MLModel_1/train_atoms.extxyz - - nodes/AL_2/MLModel_1/val_atoms.extxyz - params: - - AL_2_MLModel_1 - - config/apax_2.yaml: - AL_3_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL_3_ASEMD - deps: - - nodes/AL_3/ASEMD_checker_list_0/node-meta.json - - nodes/AL_3/ASEMD_thermostat/node-meta.json - - nodes/AL_3/EnsembleModel/node-meta.json - - nodes/AL_3/EnsembleModel/uuid.json - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - metrics: - - nodes/AL_3/ASEMD/node-meta.json: - cache: false - - nodes/AL_3/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/AL_3/ASEMD/metrics_dict.csv - - nodes/AL_3/ASEMD/model - - nodes/AL_3/ASEMD/trajectory.h5 - - nodes/AL_3/ASEMD/velocities_cache.json - params: - - AL_3_ASEMD - AL_3_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL_3_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL_3/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL_3_ASEMD_checker_list_0 - - zntrack.json: - - AL_3_ASEMD.checker_list - AL_3_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL_3_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL_3/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL_3_ASEMD_thermostat - - zntrack.json: - - AL_3_ASEMD.thermostat - AL_3_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_3_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_3/ConfigurationSelection_1/node-meta.json - - nodes/AL_3/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_3/ConfigurationSelection_1/selection.png - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - AL_3_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_3_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_3/ConfigurationSelection_2/node-meta.json - - nodes/AL_3/ConfigurationSelection_2/selected_configurations.json - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL_3_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_3_ConfigurationSelection_1 - deps: - - nodes/AL_3/ASEMD/metrics_dict.csv - - nodes/AL_3/ASEMD/model - - nodes/AL_3/ASEMD/node-meta.json - - nodes/AL_3/ASEMD/steps_before_stopping.json - - nodes/AL_3/ASEMD/trajectory.h5 - - nodes/AL_3/ASEMD/velocities_cache.json - metrics: - - nodes/AL_3/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL_3/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_3/ConfigurationSelection_1/selection.png - params: - - AL_3_ConfigurationSelection_1 - AL_3_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL_3_ConfigurationSelection_2 - deps: - - nodes/AL_3/ASEMD/metrics_dict.csv - - nodes/AL_3/ASEMD/model - - nodes/AL_3/ASEMD/node-meta.json - - nodes/AL_3/ASEMD/steps_before_stopping.json - - nodes/AL_3/ASEMD/trajectory.h5 - - nodes/AL_3/ASEMD/velocities_cache.json - - nodes/AL_3/ConfigurationSelection_1/node-meta.json - - nodes/AL_3/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_3/ConfigurationSelection_1/selection.png - metrics: - - nodes/AL_3/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL_3/ConfigurationSelection_2/selected_configurations.json - params: - - AL_3_ConfigurationSelection_2 - AL_3_EnergyUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.EnergyUncertaintyHistogram --name AL_3_EnergyUncertaintyHistogram - deps: - - nodes/AL_3/ASEMD/metrics_dict.csv - - nodes/AL_3/ASEMD/model - - nodes/AL_3/ASEMD/node-meta.json - - nodes/AL_3/ASEMD/steps_before_stopping.json - - nodes/AL_3/ASEMD/trajectory.h5 - - nodes/AL_3/ASEMD/velocities_cache.json - metrics: - - nodes/AL_3/EnergyUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_3/EnergyUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_3/EnergyUncertaintyHistogram/labels_df.csv - - nodes/AL_3/EnergyUncertaintyHistogram/plots - params: - - AL_3_EnergyUncertaintyHistogram - AL_3_EnsembleModel: - cmd: zntrack run ipsuite.nodes.EnsembleModel --name AL_3_EnsembleModel - deps: - - nodes/AL_3/MLModel/apax_model - - nodes/AL_3/MLModel/log.csv - - nodes/AL_3/MLModel/metrics.json - - nodes/AL_3/MLModel/node-meta.json - - nodes/AL_3/MLModel/train.log - - nodes/AL_3/MLModel/train_atoms.extxyz - - nodes/AL_3/MLModel/val_atoms.extxyz - - nodes/AL_3/MLModel_1/apax_model - - nodes/AL_3/MLModel_1/log.csv - - nodes/AL_3/MLModel_1/metrics.json - - nodes/AL_3/MLModel_1/node-meta.json - - nodes/AL_3/MLModel_1/train.log - - nodes/AL_3/MLModel_1/train_atoms.extxyz - - nodes/AL_3/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL_3/EnsembleModel/node-meta.json: - cache: false - outs: - - nodes/AL_3/EnsembleModel/uuid.json - AL_3_ForcesUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.ForcesUncertaintyHistogram --name AL_3_ForcesUncertaintyHistogram - deps: - - nodes/AL_3/ASEMD/metrics_dict.csv - - nodes/AL_3/ASEMD/model - - nodes/AL_3/ASEMD/node-meta.json - - nodes/AL_3/ASEMD/steps_before_stopping.json - - nodes/AL_3/ASEMD/trajectory.h5 - - nodes/AL_3/ASEMD/velocities_cache.json - metrics: - - nodes/AL_3/ForcesUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_3/ForcesUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_3/ForcesUncertaintyHistogram/labels_df.csv - - nodes/AL_3/ForcesUncertaintyHistogram/plots - params: - - AL_3_ForcesUncertaintyHistogram - AL_3_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL_3_MLModel - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_3/MLModel/metrics.json: - cache: false - - nodes/AL_3/MLModel/node-meta.json: - cache: false - outs: - - nodes/AL_3/MLModel/apax_model - - nodes/AL_3/MLModel/log.csv - - nodes/AL_3/MLModel/train.log - - nodes/AL_3/MLModel/train_atoms.extxyz - - nodes/AL_3/MLModel/val_atoms.extxyz - params: - - AL_3_MLModel - - config/apax_1.yaml: - AL_3_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL_3_MLModel_1 - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_3/MLModel_1/metrics.json: - cache: false - - nodes/AL_3/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/AL_3/MLModel_1/apax_model - - nodes/AL_3/MLModel_1/log.csv - - nodes/AL_3/MLModel_1/train.log - - nodes/AL_3/MLModel_1/train_atoms.extxyz - - nodes/AL_3/MLModel_1/val_atoms.extxyz - params: - - AL_3_MLModel_1 - - config/apax_2.yaml: - AL_4_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL_4_ASEMD - deps: - - nodes/AL_4/ASEMD_checker_list_0/node-meta.json - - nodes/AL_4/ASEMD_thermostat/node-meta.json - - nodes/AL_4/EnsembleModel/node-meta.json - - nodes/AL_4/EnsembleModel/uuid.json - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - metrics: - - nodes/AL_4/ASEMD/node-meta.json: - cache: false - - nodes/AL_4/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/AL_4/ASEMD/metrics_dict.csv - - nodes/AL_4/ASEMD/model - - nodes/AL_4/ASEMD/trajectory.h5 - - nodes/AL_4/ASEMD/velocities_cache.json - params: - - AL_4_ASEMD - AL_4_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL_4_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL_4/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL_4_ASEMD_checker_list_0 - - zntrack.json: - - AL_4_ASEMD.checker_list - AL_4_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL_4_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL_4/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL_4_ASEMD_thermostat - - zntrack.json: - - AL_4_ASEMD.thermostat - AL_4_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_4_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_4/ConfigurationSelection_1/node-meta.json - - nodes/AL_4/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_4/ConfigurationSelection_1/selection.png - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_4/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - AL_4_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_4_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_4/ConfigurationSelection_2/node-meta.json - - nodes/AL_4/ConfigurationSelection_2/selected_configurations.json - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_4/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL_4_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_4_ConfigurationSelection_1 - deps: - - nodes/AL_4/ASEMD/metrics_dict.csv - - nodes/AL_4/ASEMD/model - - nodes/AL_4/ASEMD/node-meta.json - - nodes/AL_4/ASEMD/steps_before_stopping.json - - nodes/AL_4/ASEMD/trajectory.h5 - - nodes/AL_4/ASEMD/velocities_cache.json - metrics: - - nodes/AL_4/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL_4/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_4/ConfigurationSelection_1/selection.png - params: - - AL_4_ConfigurationSelection_1 - AL_4_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL_4_ConfigurationSelection_2 - deps: - - nodes/AL_4/ASEMD/metrics_dict.csv - - nodes/AL_4/ASEMD/model - - nodes/AL_4/ASEMD/node-meta.json - - nodes/AL_4/ASEMD/steps_before_stopping.json - - nodes/AL_4/ASEMD/trajectory.h5 - - nodes/AL_4/ASEMD/velocities_cache.json - - nodes/AL_4/ConfigurationSelection_1/node-meta.json - - nodes/AL_4/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_4/ConfigurationSelection_1/selection.png - metrics: - - nodes/AL_4/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL_4/ConfigurationSelection_2/selected_configurations.json - params: - - AL_4_ConfigurationSelection_2 - AL_4_EnergyUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.EnergyUncertaintyHistogram --name AL_4_EnergyUncertaintyHistogram - deps: - - nodes/AL_4/ASEMD/metrics_dict.csv - - nodes/AL_4/ASEMD/model - - nodes/AL_4/ASEMD/node-meta.json - - nodes/AL_4/ASEMD/steps_before_stopping.json - - nodes/AL_4/ASEMD/trajectory.h5 - - nodes/AL_4/ASEMD/velocities_cache.json - metrics: - - nodes/AL_4/EnergyUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_4/EnergyUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_4/EnergyUncertaintyHistogram/labels_df.csv - - nodes/AL_4/EnergyUncertaintyHistogram/plots - params: - - AL_4_EnergyUncertaintyHistogram - AL_4_EnsembleModel: - cmd: zntrack run ipsuite.nodes.EnsembleModel --name AL_4_EnsembleModel - deps: - - nodes/AL_4/MLModel/apax_model - - nodes/AL_4/MLModel/log.csv - - nodes/AL_4/MLModel/metrics.json - - nodes/AL_4/MLModel/node-meta.json - - nodes/AL_4/MLModel/train.log - - nodes/AL_4/MLModel/train_atoms.extxyz - - nodes/AL_4/MLModel/val_atoms.extxyz - - nodes/AL_4/MLModel_1/apax_model - - nodes/AL_4/MLModel_1/log.csv - - nodes/AL_4/MLModel_1/metrics.json - - nodes/AL_4/MLModel_1/node-meta.json - - nodes/AL_4/MLModel_1/train.log - - nodes/AL_4/MLModel_1/train_atoms.extxyz - - nodes/AL_4/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL_4/EnsembleModel/node-meta.json: - cache: false - outs: - - nodes/AL_4/EnsembleModel/uuid.json - AL_4_ForcesUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.ForcesUncertaintyHistogram --name AL_4_ForcesUncertaintyHistogram - deps: - - nodes/AL_4/ASEMD/metrics_dict.csv - - nodes/AL_4/ASEMD/model - - nodes/AL_4/ASEMD/node-meta.json - - nodes/AL_4/ASEMD/steps_before_stopping.json - - nodes/AL_4/ASEMD/trajectory.h5 - - nodes/AL_4/ASEMD/velocities_cache.json - metrics: - - nodes/AL_4/ForcesUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_4/ForcesUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_4/ForcesUncertaintyHistogram/labels_df.csv - - nodes/AL_4/ForcesUncertaintyHistogram/plots - params: - - AL_4_ForcesUncertaintyHistogram - AL_4_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL_4_MLModel - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_4/MLModel/metrics.json: - cache: false - - nodes/AL_4/MLModel/node-meta.json: - cache: false - outs: - - nodes/AL_4/MLModel/apax_model - - nodes/AL_4/MLModel/log.csv - - nodes/AL_4/MLModel/train.log - - nodes/AL_4/MLModel/train_atoms.extxyz - - nodes/AL_4/MLModel/val_atoms.extxyz - params: - - AL_4_MLModel - - config/apax_1.yaml: - AL_4_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL_4_MLModel_1 - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_4/MLModel_1/metrics.json: - cache: false - - nodes/AL_4/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/AL_4/MLModel_1/apax_model - - nodes/AL_4/MLModel_1/log.csv - - nodes/AL_4/MLModel_1/train.log - - nodes/AL_4/MLModel_1/train_atoms.extxyz - - nodes/AL_4/MLModel_1/val_atoms.extxyz - params: - - AL_4_MLModel_1 - - config/apax_2.yaml: - AL_5_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL_5_ASEMD - deps: - - nodes/AL_5/ASEMD_checker_list_0/node-meta.json - - nodes/AL_5/ASEMD_thermostat/node-meta.json - - nodes/AL_5/EnsembleModel/node-meta.json - - nodes/AL_5/EnsembleModel/uuid.json - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - metrics: - - nodes/AL_5/ASEMD/node-meta.json: - cache: false - - nodes/AL_5/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/AL_5/ASEMD/metrics_dict.csv - - nodes/AL_5/ASEMD/model - - nodes/AL_5/ASEMD/trajectory.h5 - - nodes/AL_5/ASEMD/velocities_cache.json - params: - - AL_5_ASEMD - AL_5_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name AL_5_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/AL_5/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - AL_5_ASEMD_checker_list_0 - - zntrack.json: - - AL_5_ASEMD.checker_list - AL_5_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name AL_5_ASEMD_thermostat - --meta-only - metrics: - - nodes/AL_5/ASEMD_thermostat/node-meta.json: - cache: false - params: - - AL_5_ASEMD_thermostat - - zntrack.json: - - AL_5_ASEMD.thermostat - AL_5_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_5_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_5/ConfigurationSelection_1/node-meta.json - - nodes/AL_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_5/ConfigurationSelection_1/selection.png - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_5/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - AL_5_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_5_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL_5/ConfigurationSelection_2/node-meta.json - - nodes/AL_5/ConfigurationSelection_2/selected_configurations.json - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - metrics: - - nodes/AL_5/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/AL_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - AL_5_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_5_ConfigurationSelection_1 - deps: - - nodes/AL_5/ASEMD/metrics_dict.csv - - nodes/AL_5/ASEMD/model - - nodes/AL_5/ASEMD/node-meta.json - - nodes/AL_5/ASEMD/steps_before_stopping.json - - nodes/AL_5/ASEMD/trajectory.h5 - - nodes/AL_5/ASEMD/velocities_cache.json - metrics: - - nodes/AL_5/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/AL_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_5/ConfigurationSelection_1/selection.png - params: - - AL_5_ConfigurationSelection_1 - AL_5_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL_5_ConfigurationSelection_2 - deps: - - nodes/AL_5/ASEMD/metrics_dict.csv - - nodes/AL_5/ASEMD/model - - nodes/AL_5/ASEMD/node-meta.json - - nodes/AL_5/ASEMD/steps_before_stopping.json - - nodes/AL_5/ASEMD/trajectory.h5 - - nodes/AL_5/ASEMD/velocities_cache.json - - nodes/AL_5/ConfigurationSelection_1/node-meta.json - - nodes/AL_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL_5/ConfigurationSelection_1/selection.png - metrics: - - nodes/AL_5/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/AL_5/ConfigurationSelection_2/selected_configurations.json - params: - - AL_5_ConfigurationSelection_2 - AL_5_EnergyUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.EnergyUncertaintyHistogram --name AL_5_EnergyUncertaintyHistogram - deps: - - nodes/AL_5/ASEMD/metrics_dict.csv - - nodes/AL_5/ASEMD/model - - nodes/AL_5/ASEMD/node-meta.json - - nodes/AL_5/ASEMD/steps_before_stopping.json - - nodes/AL_5/ASEMD/trajectory.h5 - - nodes/AL_5/ASEMD/velocities_cache.json - metrics: - - nodes/AL_5/EnergyUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_5/EnergyUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_5/EnergyUncertaintyHistogram/labels_df.csv - - nodes/AL_5/EnergyUncertaintyHistogram/plots - params: - - AL_5_EnergyUncertaintyHistogram - AL_5_EnsembleModel: - cmd: zntrack run ipsuite.nodes.EnsembleModel --name AL_5_EnsembleModel - deps: - - nodes/AL_5/MLModel/apax_model - - nodes/AL_5/MLModel/log.csv - - nodes/AL_5/MLModel/metrics.json - - nodes/AL_5/MLModel/node-meta.json - - nodes/AL_5/MLModel/train.log - - nodes/AL_5/MLModel/train_atoms.extxyz - - nodes/AL_5/MLModel/val_atoms.extxyz - - nodes/AL_5/MLModel_1/apax_model - - nodes/AL_5/MLModel_1/log.csv - - nodes/AL_5/MLModel_1/metrics.json - - nodes/AL_5/MLModel_1/node-meta.json - - nodes/AL_5/MLModel_1/train.log - - nodes/AL_5/MLModel_1/train_atoms.extxyz - - nodes/AL_5/MLModel_1/val_atoms.extxyz - metrics: - - nodes/AL_5/EnsembleModel/node-meta.json: - cache: false - outs: - - nodes/AL_5/EnsembleModel/uuid.json - AL_5_ForcesUncertaintyHistogram: - cmd: zntrack run ipsuite.nodes.ForcesUncertaintyHistogram --name AL_5_ForcesUncertaintyHistogram - deps: - - nodes/AL_5/ASEMD/metrics_dict.csv - - nodes/AL_5/ASEMD/model - - nodes/AL_5/ASEMD/node-meta.json - - nodes/AL_5/ASEMD/steps_before_stopping.json - - nodes/AL_5/ASEMD/trajectory.h5 - - nodes/AL_5/ASEMD/velocities_cache.json - metrics: - - nodes/AL_5/ForcesUncertaintyHistogram/metrics.json: - cache: false - - nodes/AL_5/ForcesUncertaintyHistogram/node-meta.json: - cache: false - outs: - - nodes/AL_5/ForcesUncertaintyHistogram/labels_df.csv - - nodes/AL_5/ForcesUncertaintyHistogram/plots - params: - - AL_5_ForcesUncertaintyHistogram - AL_5_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name AL_5_MLModel - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_1/cp2k - - nodes/AL_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_2/cp2k - - nodes/AL_4/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_5/MLModel/metrics.json: - cache: false - - nodes/AL_5/MLModel/node-meta.json: - cache: false - outs: - - nodes/AL_5/MLModel/apax_model - - nodes/AL_5/MLModel/log.csv - - nodes/AL_5/MLModel/train.log - - nodes/AL_5/MLModel/train_atoms.extxyz - - nodes/AL_5/MLModel/val_atoms.extxyz - params: - - AL_5_MLModel - - config/apax_3.yaml: - AL_5_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name AL_5_MLModel_1 - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_1/cp2k - - nodes/AL_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_2/cp2k - - nodes/AL_4/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL_5/MLModel_1/metrics.json: - cache: false - - nodes/AL_5/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/AL_5/MLModel_1/apax_model - - nodes/AL_5/MLModel_1/log.csv - - nodes/AL_5/MLModel_1/train.log - - nodes/AL_5/MLModel_1/train_atoms.extxyz - - nodes/AL_5/MLModel_1/val_atoms.extxyz - params: - - AL_5_MLModel_1 - - config/apax_4.yaml: - ASEGeoOpt: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name ASEGeoOpt - deps: - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - - nodes/Packmol/atoms.h5 - - nodes/Packmol/node-meta.json - - nodes/Packmol/packmol - metrics: - - nodes/ASEGeoOpt/node-meta.json: - cache: false - outs: - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/trajectory.h5 - params: - - ASEGeoOpt - CP2KSinglePoint: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name CP2KSinglePoint - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/Packmol/atoms.h5 - - nodes/Packmol/node-meta.json - - nodes/Packmol/packmol - metrics: - - nodes/CP2KSinglePoint/node-meta.json: - cache: false - outs: - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - params: - - cp2k.yaml: - ConfigurationSelection: - cmd: zntrack run ipsuite.nodes.RandomSelection --name ConfigurationSelection - deps: - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - metrics: - - nodes/ConfigurationSelection/node-meta.json: - cache: false - outs: - - nodes/ConfigurationSelection/selected_configurations.json - params: - - ConfigurationSelection - Packmol: - cmd: zntrack run ipsuite.nodes.Packmol --name Packmol - deps: - - nodes/SmilesToAtoms/atoms.h5 - - nodes/SmilesToAtoms/molecule.png - - nodes/SmilesToAtoms/node-meta.json - metrics: - - nodes/Packmol/node-meta.json: - cache: false - outs: - - nodes/Packmol/atoms.h5 - - nodes/Packmol/packmol - params: - - Packmol - SmilesToAtoms: - cmd: zntrack run ipsuite.nodes.SmilesToAtoms --name SmilesToAtoms - metrics: - - nodes/SmilesToAtoms/node-meta.json: - cache: false - outs: - - nodes/SmilesToAtoms/atoms.h5 - - nodes/SmilesToAtoms/molecule.png - params: - - SmilesToAtoms - bootstrap_0_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_0_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - - nodes/bootstrap_0/RotateMolecules/atoms.h5 - - nodes/bootstrap_0/RotateMolecules/node-meta.json - - nodes/bootstrap_0/TranslateMolecules/atoms.h5 - - nodes/bootstrap_0/TranslateMolecules/node-meta.json - metrics: - - nodes/bootstrap_0/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - bootstrap_0_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_0_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - - nodes/bootstrap_0/RotateMolecules_test/atoms.h5 - - nodes/bootstrap_0/RotateMolecules_test/node-meta.json - - nodes/bootstrap_0/TranslateMolecules_test/atoms.h5 - - nodes/bootstrap_0/TranslateMolecules_test/node-meta.json - metrics: - - nodes/bootstrap_0/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/bootstrap_0/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - bootstrap_0_EnsembleModel: - cmd: zntrack run ipsuite.nodes.EnsembleModel --name bootstrap_0_EnsembleModel - deps: - - nodes/bootstrap_0/MLModel/apax_model - - nodes/bootstrap_0/MLModel/log.csv - - nodes/bootstrap_0/MLModel/metrics.json - - nodes/bootstrap_0/MLModel/node-meta.json - - nodes/bootstrap_0/MLModel/train.log - - nodes/bootstrap_0/MLModel/train_atoms.extxyz - - nodes/bootstrap_0/MLModel/val_atoms.extxyz - - nodes/bootstrap_0/MLModel_1/apax_model - - nodes/bootstrap_0/MLModel_1/log.csv - - nodes/bootstrap_0/MLModel_1/metrics.json - - nodes/bootstrap_0/MLModel_1/node-meta.json - - nodes/bootstrap_0/MLModel_1/train.log - - nodes/bootstrap_0/MLModel_1/train_atoms.extxyz - - nodes/bootstrap_0/MLModel_1/val_atoms.extxyz - metrics: - - nodes/bootstrap_0/EnsembleModel/node-meta.json: - cache: false - outs: - - nodes/bootstrap_0/EnsembleModel/uuid.json - bootstrap_0_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name bootstrap_0_MLModel - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_1/cp2k - - nodes/AL_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_2/cp2k - - nodes/AL_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_1/cp2k - - nodes/AL_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_2/cp2k - - nodes/AL_5/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_0/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/bootstrap_0/MLModel/metrics.json: - cache: false - - nodes/bootstrap_0/MLModel/node-meta.json: - cache: false - outs: - - nodes/bootstrap_0/MLModel/apax_model - - nodes/bootstrap_0/MLModel/log.csv - - nodes/bootstrap_0/MLModel/train.log - - nodes/bootstrap_0/MLModel/train_atoms.extxyz - - nodes/bootstrap_0/MLModel/val_atoms.extxyz - params: - - bootstrap_0_MLModel - - config/apax_3.yaml: - bootstrap_0_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name bootstrap_0_MLModel_1 - deps: - - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_1/cp2k - - nodes/AL_0/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_0/CP2KSinglePoint_2/cp2k - - nodes/AL_0/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_1/cp2k - - nodes/AL_1/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_1/CP2KSinglePoint_2/cp2k - - nodes/AL_1/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_1/cp2k - - nodes/AL_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_2/CP2KSinglePoint_2/cp2k - - nodes/AL_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_1/cp2k - - nodes/AL_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_3/CP2KSinglePoint_2/cp2k - - nodes/AL_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_1/cp2k - - nodes/AL_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_4/CP2KSinglePoint_2/cp2k - - nodes/AL_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_1/cp2k - - nodes/AL_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL_5/CP2KSinglePoint_2/cp2k - - nodes/AL_5/CP2KSinglePoint_2/node-meta.json - - nodes/ConfigurationSelection/node-meta.json - - nodes/ConfigurationSelection/selected_configurations.json - - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_0/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_0/CP2KSinglePoint_2/cp2k - - nodes/bootstrap_0/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/bootstrap_0/MLModel_1/metrics.json: - cache: false - - nodes/bootstrap_0/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/bootstrap_0/MLModel_1/apax_model - - nodes/bootstrap_0/MLModel_1/log.csv - - nodes/bootstrap_0/MLModel_1/train.log - - nodes/bootstrap_0/MLModel_1/train_atoms.extxyz - - nodes/bootstrap_0/MLModel_1/val_atoms.extxyz - params: - - bootstrap_0_MLModel_1 - - config/apax_4.yaml: - bootstrap_0_RotateMolecules: - cmd: zntrack run ipsuite.nodes.RotateMolecules --name bootstrap_0_RotateMolecules - deps: - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - metrics: - - nodes/bootstrap_0/RotateMolecules/node-meta.json: - cache: false - outs: - - nodes/bootstrap_0/RotateMolecules/atoms.h5 - params: - - bootstrap_0_RotateMolecules - bootstrap_0_RotateMolecules_test: - cmd: zntrack run ipsuite.nodes.RotateMolecules --name bootstrap_0_RotateMolecules_test - deps: - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - metrics: - - nodes/bootstrap_0/RotateMolecules_test/node-meta.json: - cache: false - outs: - - nodes/bootstrap_0/RotateMolecules_test/atoms.h5 - params: - - bootstrap_0_RotateMolecules_test - bootstrap_0_TranslateMolecules: - cmd: zntrack run ipsuite.nodes.TranslateMolecules --name bootstrap_0_TranslateMolecules - deps: - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - metrics: - - nodes/bootstrap_0/TranslateMolecules/node-meta.json: - cache: false - outs: - - nodes/bootstrap_0/TranslateMolecules/atoms.h5 - params: - - bootstrap_0_TranslateMolecules - bootstrap_0_TranslateMolecules_test: - cmd: zntrack run ipsuite.nodes.TranslateMolecules --name bootstrap_0_TranslateMolecules_test - deps: - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - metrics: - - nodes/bootstrap_0/TranslateMolecules_test/node-meta.json: - cache: false - outs: - - nodes/bootstrap_0/TranslateMolecules_test/atoms.h5 - params: - - bootstrap_0_TranslateMolecules_test - bootstrap_1_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name bootstrap_1_ASEMD - deps: - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - - nodes/bootstrap_1/ASEMD_checker_list_0/node-meta.json - - nodes/bootstrap_1/ASEMD_modifier_0/node-meta.json - - nodes/bootstrap_1/ASEMD_modifier_1/node-meta.json - - nodes/bootstrap_1/ASEMD_thermostat/node-meta.json - metrics: - - nodes/bootstrap_1/ASEMD/node-meta.json: - cache: false - - nodes/bootstrap_1/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/bootstrap_1/ASEMD/metrics_dict.csv - - nodes/bootstrap_1/ASEMD/model - - nodes/bootstrap_1/ASEMD/trajectory.h5 - - nodes/bootstrap_1/ASEMD/velocities_cache.json - params: - - bootstrap_1_ASEMD - bootstrap_1_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name bootstrap_1_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/bootstrap_1/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - bootstrap_1_ASEMD_checker_list_0 - - zntrack.json: - - bootstrap_1_ASEMD.checker_list - bootstrap_1_ASEMD_modifier_0: - cmd: zntrack run ipsuite.nodes.TemperatureOscillatingRampModifier --name bootstrap_1_ASEMD_modifier_0 - --meta-only - metrics: - - nodes/bootstrap_1/ASEMD_modifier_0/node-meta.json: - cache: false - params: - - bootstrap_1_ASEMD_modifier_0 - - zntrack.json: - - bootstrap_1_ASEMD.modifier - bootstrap_1_ASEMD_modifier_1: - cmd: zntrack run ipsuite.nodes.BoxOscillatingRampModifier --name bootstrap_1_ASEMD_modifier_1 - --meta-only - metrics: - - nodes/bootstrap_1/ASEMD_modifier_1/node-meta.json: - cache: false - params: - - bootstrap_1_ASEMD_modifier_1 - - zntrack.json: - - bootstrap_1_ASEMD.modifier - bootstrap_1_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name bootstrap_1_ASEMD_thermostat - --meta-only - metrics: - - nodes/bootstrap_1/ASEMD_thermostat/node-meta.json: - cache: false - params: - - bootstrap_1_ASEMD_thermostat - - zntrack.json: - - bootstrap_1_ASEMD.thermostat - bootstrap_1_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_1_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - - nodes/bootstrap_1/ConfigurationSelection_1/node-meta.json - - nodes/bootstrap_1/ConfigurationSelection_1/selected_configurations.json - - nodes/bootstrap_1/ConfigurationSelection_1/selection.png - - nodes/bootstrap_1/ConfigurationSelection_2/node-meta.json - - nodes/bootstrap_1/ConfigurationSelection_2/selected_configurations.json - metrics: - - nodes/bootstrap_1/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/bootstrap_1/CP2KSinglePoint_1/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - bootstrap_1_CP2KSinglePoint_2: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_1_CP2KSinglePoint_2 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - - nodes/bootstrap_1/ConfigurationSelection_3/node-meta.json - - nodes/bootstrap_1/ConfigurationSelection_3/selected_configurations.json - metrics: - - nodes/bootstrap_1/CP2KSinglePoint_2/node-meta.json: - cache: false - outs: - - nodes/bootstrap_1/CP2KSinglePoint_2/atoms.h5 - - nodes/bootstrap_1/CP2KSinglePoint_2/cp2k - params: - - cp2k.yaml: - bootstrap_1_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name bootstrap_1_ConfigurationSelection_1 - deps: - - nodes/bootstrap_1/ASEMD/metrics_dict.csv - - nodes/bootstrap_1/ASEMD/model - - nodes/bootstrap_1/ASEMD/node-meta.json - - nodes/bootstrap_1/ASEMD/steps_before_stopping.json - - nodes/bootstrap_1/ASEMD/trajectory.h5 - - nodes/bootstrap_1/ASEMD/velocities_cache.json - metrics: - - nodes/bootstrap_1/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/bootstrap_1/ConfigurationSelection_1/selected_configurations.json - - nodes/bootstrap_1/ConfigurationSelection_1/selection.png - params: - - bootstrap_1_ConfigurationSelection_1 - bootstrap_1_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name bootstrap_1_ConfigurationSelection_2 - deps: - - nodes/bootstrap_1/ConfigurationSelection_1/node-meta.json - - nodes/bootstrap_1/ConfigurationSelection_1/selected_configurations.json - - nodes/bootstrap_1/ConfigurationSelection_1/selection.png - metrics: - - nodes/bootstrap_1/ConfigurationSelection_2/node-meta.json: - cache: false - outs: - - nodes/bootstrap_1/ConfigurationSelection_2/selected_configurations.json - params: - - bootstrap_1_ConfigurationSelection_2 - bootstrap_1_ConfigurationSelection_3: - cmd: zntrack run ipsuite.nodes.RandomSelection --name bootstrap_1_ConfigurationSelection_3 - deps: - - nodes/bootstrap_1/ConfigurationSelection_2/node-meta.json - - nodes/bootstrap_1/ConfigurationSelection_2/selected_configurations.json - metrics: - - nodes/bootstrap_1/ConfigurationSelection_3/node-meta.json: - cache: false - outs: - - nodes/bootstrap_1/ConfigurationSelection_3/selected_configurations.json - params: - - bootstrap_1_ConfigurationSelection_3 - evaluation_BoxScale: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale - deps: - - nodes/AL_0/EnsembleModel/node-meta.json - - nodes/AL_0/EnsembleModel/uuid.json - - nodes/evaluation/BoxScale_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale/atoms.h5 - - nodes/evaluation/BoxScale/energies.csv - - nodes/evaluation/BoxScale/energy.png - - nodes/evaluation/BoxScale/model - params: - - evaluation_BoxScale - evaluation_BoxScale_1: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_1 - deps: - - nodes/AL_1/EnsembleModel/node-meta.json - - nodes/AL_1/EnsembleModel/uuid.json - - nodes/evaluation/BoxScale_1_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_1/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_1/atoms.h5 - - nodes/evaluation/BoxScale_1/energies.csv - - nodes/evaluation/BoxScale_1/energy.png - - nodes/evaluation/BoxScale_1/model - params: - - evaluation_BoxScale_1 - evaluation_BoxScale_10: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_10 - deps: - - nodes/AL2_3/ApaxEnsemble/node-meta.json - - nodes/evaluation/BoxScale_10_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_10/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_10/atoms.h5 - - nodes/evaluation/BoxScale_10/energies.csv - - nodes/evaluation/BoxScale_10/energy.png - - nodes/evaluation/BoxScale_10/model - params: - - evaluation_BoxScale_10 - evaluation_BoxScale_10_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_10_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_10_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_10_mapping - - zntrack.json: - - evaluation_BoxScale_10.mapping - evaluation_BoxScale_11: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_11 - deps: - - nodes/AL2_4/ApaxEnsemble/node-meta.json - - nodes/evaluation/BoxScale_11_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_11/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_11/atoms.h5 - - nodes/evaluation/BoxScale_11/energies.csv - - nodes/evaluation/BoxScale_11/energy.png - - nodes/evaluation/BoxScale_11/model - params: - - evaluation_BoxScale_11 - evaluation_BoxScale_11_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_11_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_11_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_11_mapping - - zntrack.json: - - evaluation_BoxScale_11.mapping - evaluation_BoxScale_12: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_12 - deps: - - nodes/AL2_5/ApaxEnsemble/node-meta.json - - nodes/evaluation/BoxScale_12_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_12/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_12/atoms.h5 - - nodes/evaluation/BoxScale_12/energies.csv - - nodes/evaluation/BoxScale_12/energy.png - - nodes/evaluation/BoxScale_12/model - params: - - evaluation_BoxScale_12 - evaluation_BoxScale_12_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_12_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_12_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_12_mapping - - zntrack.json: - - evaluation_BoxScale_12.mapping - evaluation_BoxScale_13: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_13 - deps: - - nodes/evaluation/BoxScale_13_mapping/node-meta.json - - nodes/isolated_mol/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_13/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_13/atoms.h5 - - nodes/evaluation/BoxScale_13/energies.csv - - nodes/evaluation/BoxScale_13/energy.png - - nodes/evaluation/BoxScale_13/model - params: - - evaluation_BoxScale_13 - evaluation_BoxScale_13_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_13_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_13_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_13_mapping - - zntrack.json: - - evaluation_BoxScale_13.mapping - evaluation_BoxScale_1_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_1_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_1_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_1_mapping - - zntrack.json: - - evaluation_BoxScale_1.mapping - evaluation_BoxScale_2: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_2 - deps: - - nodes/AL_2/EnsembleModel/node-meta.json - - nodes/AL_2/EnsembleModel/uuid.json - - nodes/evaluation/BoxScale_2_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_2/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_2/atoms.h5 - - nodes/evaluation/BoxScale_2/energies.csv - - nodes/evaluation/BoxScale_2/energy.png - - nodes/evaluation/BoxScale_2/model - params: - - evaluation_BoxScale_2 - evaluation_BoxScale_2_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_2_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_2_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_2_mapping - - zntrack.json: - - evaluation_BoxScale_2.mapping - evaluation_BoxScale_3: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_3 - deps: - - nodes/AL_3/EnsembleModel/node-meta.json - - nodes/AL_3/EnsembleModel/uuid.json - - nodes/evaluation/BoxScale_3_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_3/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_3/atoms.h5 - - nodes/evaluation/BoxScale_3/energies.csv - - nodes/evaluation/BoxScale_3/energy.png - - nodes/evaluation/BoxScale_3/model - params: - - evaluation_BoxScale_3 - evaluation_BoxScale_3_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_3_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_3_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_3_mapping - - zntrack.json: - - evaluation_BoxScale_3.mapping - evaluation_BoxScale_4: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_4 - deps: - - nodes/AL_4/EnsembleModel/node-meta.json - - nodes/AL_4/EnsembleModel/uuid.json - - nodes/evaluation/BoxScale_4_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_4/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_4/atoms.h5 - - nodes/evaluation/BoxScale_4/energies.csv - - nodes/evaluation/BoxScale_4/energy.png - - nodes/evaluation/BoxScale_4/model - params: - - evaluation_BoxScale_4 - evaluation_BoxScale_4_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_4_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_4_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_4_mapping - - zntrack.json: - - evaluation_BoxScale_4.mapping - evaluation_BoxScale_5: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_5 - deps: - - nodes/AL_5/EnsembleModel/node-meta.json - - nodes/AL_5/EnsembleModel/uuid.json - - nodes/evaluation/BoxScale_5_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_5/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_5/atoms.h5 - - nodes/evaluation/BoxScale_5/energies.csv - - nodes/evaluation/BoxScale_5/energy.png - - nodes/evaluation/BoxScale_5/model - params: - - evaluation_BoxScale_5 - evaluation_BoxScale_5_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_5_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_5_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_5_mapping - - zntrack.json: - - evaluation_BoxScale_5.mapping - evaluation_BoxScale_6: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_6 - deps: - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - - nodes/evaluation/BoxScale_6_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_6/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_6/atoms.h5 - - nodes/evaluation/BoxScale_6/energies.csv - - nodes/evaluation/BoxScale_6/energy.png - - nodes/evaluation/BoxScale_6/model - params: - - evaluation_BoxScale_6 - evaluation_BoxScale_6_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_6_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_6_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_6_mapping - - zntrack.json: - - evaluation_BoxScale_6.mapping - evaluation_BoxScale_7: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_7 - deps: - - nodes/AL2_0/ApaxEnsemble/node-meta.json - - nodes/evaluation/BoxScale_7_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_7/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_7/atoms.h5 - - nodes/evaluation/BoxScale_7/energies.csv - - nodes/evaluation/BoxScale_7/energy.png - - nodes/evaluation/BoxScale_7/model - params: - - evaluation_BoxScale_7 - evaluation_BoxScale_7_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_7_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_7_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_7_mapping - - zntrack.json: - - evaluation_BoxScale_7.mapping - evaluation_BoxScale_8: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_8 - deps: - - nodes/AL2_1/ApaxEnsemble/node-meta.json - - nodes/evaluation/BoxScale_8_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_8/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_8/atoms.h5 - - nodes/evaluation/BoxScale_8/energies.csv - - nodes/evaluation/BoxScale_8/energy.png - - nodes/evaluation/BoxScale_8/model - params: - - evaluation_BoxScale_8 - evaluation_BoxScale_8_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_8_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_8_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_8_mapping - - zntrack.json: - - evaluation_BoxScale_8.mapping - evaluation_BoxScale_9: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_9 - deps: - - nodes/AL2_2/ApaxEnsemble/node-meta.json - - nodes/evaluation/BoxScale_9_mapping/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - metrics: - - nodes/evaluation/BoxScale_9/node-meta.json: - cache: false - outs: - - nodes/evaluation/BoxScale_9/atoms.h5 - - nodes/evaluation/BoxScale_9/energies.csv - - nodes/evaluation/BoxScale_9/energy.png - - nodes/evaluation/BoxScale_9/model - params: - - evaluation_BoxScale_9 - evaluation_BoxScale_9_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_9_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_9_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_9_mapping - - zntrack.json: - - evaluation_BoxScale_9.mapping - evaluation_BoxScale_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name evaluation_BoxScale_mapping - --meta-only - metrics: - - nodes/evaluation/BoxScale_mapping/node-meta.json: - cache: false - params: - - evaluation_BoxScale_mapping - - zntrack.json: - - evaluation_BoxScale.mapping - evaluation_ForceDecomposition: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition - deps: - - nodes/evaluation/Prediction/atoms.h5 - - nodes/evaluation/Prediction/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition/histogram.png - - nodes/evaluation/ForceDecomposition/rot_force.png - - nodes/evaluation/ForceDecomposition/trans_force.png - - nodes/evaluation/ForceDecomposition/vib_force.png - evaluation_ForceDecomposition_1: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_1 - deps: - - nodes/evaluation/Prediction_1/atoms.h5 - - nodes/evaluation/Prediction_1/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_1/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_1/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_1/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_1/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_1/histogram.png - - nodes/evaluation/ForceDecomposition_1/rot_force.png - - nodes/evaluation/ForceDecomposition_1/trans_force.png - - nodes/evaluation/ForceDecomposition_1/vib_force.png - evaluation_ForceDecomposition_10: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_10 - deps: - - nodes/evaluation/Prediction_10/atoms.h5 - - nodes/evaluation/Prediction_10/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_10/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_10/histogram.png - - nodes/evaluation/ForceDecomposition_10/rot_force.png - - nodes/evaluation/ForceDecomposition_10/trans_force.png - - nodes/evaluation/ForceDecomposition_10/vib_force.png - evaluation_ForceDecomposition_11: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_11 - deps: - - nodes/evaluation/Prediction_11/atoms.h5 - - nodes/evaluation/Prediction_11/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_11/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_11/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_11/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_11/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_11/histogram.png - - nodes/evaluation/ForceDecomposition_11/rot_force.png - - nodes/evaluation/ForceDecomposition_11/trans_force.png - - nodes/evaluation/ForceDecomposition_11/vib_force.png - evaluation_ForceDecomposition_12: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_12 - deps: - - nodes/evaluation/Prediction_12/atoms.h5 - - nodes/evaluation/Prediction_12/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_12/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_12/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_12/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_12/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_12/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_12/histogram.png - - nodes/evaluation/ForceDecomposition_12/rot_force.png - - nodes/evaluation/ForceDecomposition_12/trans_force.png - - nodes/evaluation/ForceDecomposition_12/vib_force.png - evaluation_ForceDecomposition_13: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_13 - deps: - - nodes/evaluation/Prediction_13/atoms.h5 - - nodes/evaluation/Prediction_13/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_13/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_13/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_13/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_13/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_13/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_13/histogram.png - - nodes/evaluation/ForceDecomposition_13/rot_force.png - - nodes/evaluation/ForceDecomposition_13/trans_force.png - - nodes/evaluation/ForceDecomposition_13/vib_force.png - evaluation_ForceDecomposition_2: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_2 - deps: - - nodes/evaluation/Prediction_2/atoms.h5 - - nodes/evaluation/Prediction_2/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_2/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_2/histogram.png - - nodes/evaluation/ForceDecomposition_2/rot_force.png - - nodes/evaluation/ForceDecomposition_2/trans_force.png - - nodes/evaluation/ForceDecomposition_2/vib_force.png - evaluation_ForceDecomposition_3: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_3 - deps: - - nodes/evaluation/Prediction_3/atoms.h5 - - nodes/evaluation/Prediction_3/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_3/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_3/histogram.png - - nodes/evaluation/ForceDecomposition_3/rot_force.png - - nodes/evaluation/ForceDecomposition_3/trans_force.png - - nodes/evaluation/ForceDecomposition_3/vib_force.png - evaluation_ForceDecomposition_4: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_4 - deps: - - nodes/evaluation/Prediction_4/atoms.h5 - - nodes/evaluation/Prediction_4/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_4/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_4/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_4/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_4/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_4/histogram.png - - nodes/evaluation/ForceDecomposition_4/rot_force.png - - nodes/evaluation/ForceDecomposition_4/trans_force.png - - nodes/evaluation/ForceDecomposition_4/vib_force.png - evaluation_ForceDecomposition_5: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_5 - deps: - - nodes/evaluation/Prediction_5/atoms.h5 - - nodes/evaluation/Prediction_5/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_5/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_5/histogram.png - - nodes/evaluation/ForceDecomposition_5/rot_force.png - - nodes/evaluation/ForceDecomposition_5/trans_force.png - - nodes/evaluation/ForceDecomposition_5/vib_force.png - evaluation_ForceDecomposition_6: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_6 - deps: - - nodes/evaluation/Prediction_6/atoms.h5 - - nodes/evaluation/Prediction_6/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_6/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_6/histogram.png - - nodes/evaluation/ForceDecomposition_6/rot_force.png - - nodes/evaluation/ForceDecomposition_6/trans_force.png - - nodes/evaluation/ForceDecomposition_6/vib_force.png - evaluation_ForceDecomposition_7: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_7 - deps: - - nodes/evaluation/Prediction_7/atoms.h5 - - nodes/evaluation/Prediction_7/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_7/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_7/histogram.png - - nodes/evaluation/ForceDecomposition_7/rot_force.png - - nodes/evaluation/ForceDecomposition_7/trans_force.png - - nodes/evaluation/ForceDecomposition_7/vib_force.png - evaluation_ForceDecomposition_8: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_8 - deps: - - nodes/evaluation/Prediction_8/atoms.h5 - - nodes/evaluation/Prediction_8/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_8/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_8/histogram.png - - nodes/evaluation/ForceDecomposition_8/rot_force.png - - nodes/evaluation/ForceDecomposition_8/trans_force.png - - nodes/evaluation/ForceDecomposition_8/vib_force.png - evaluation_ForceDecomposition_9: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_9 - deps: - - nodes/evaluation/Prediction_9/atoms.h5 - - nodes/evaluation/Prediction_9/node-meta.json - metrics: - - nodes/evaluation/ForceDecomposition_9/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json: - cache: false - outs: - - nodes/evaluation/ForceDecomposition_9/histogram.png - - nodes/evaluation/ForceDecomposition_9/rot_force.png - - nodes/evaluation/ForceDecomposition_9/trans_force.png - - nodes/evaluation/ForceDecomposition_9/vib_force.png - evaluation_Prediction: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/AL_0/EnsembleModel/node-meta.json - - nodes/AL_0/EnsembleModel/uuid.json - metrics: - - nodes/evaluation/Prediction/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction/atoms.h5 - evaluation_PredictionMetrics: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics - deps: - - nodes/evaluation/Prediction/atoms.h5 - - nodes/evaluation/Prediction/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics/energy_df.csv - - nodes/evaluation/PredictionMetrics/forces_df.csv - - nodes/evaluation/PredictionMetrics/plots - - nodes/evaluation/PredictionMetrics/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics/stress_df.csv - - nodes/evaluation/PredictionMetrics/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_1: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_1 - deps: - - nodes/evaluation/Prediction_1/atoms.h5 - - nodes/evaluation/Prediction_1/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_1/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_1/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_1/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_1/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_1/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_1/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_1/energy_df.csv - - nodes/evaluation/PredictionMetrics_1/forces_df.csv - - nodes/evaluation/PredictionMetrics_1/plots - - nodes/evaluation/PredictionMetrics_1/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_1/stress_df.csv - - nodes/evaluation/PredictionMetrics_1/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_10: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_10 - deps: - - nodes/evaluation/Prediction_10/atoms.h5 - - nodes/evaluation/Prediction_10/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_10/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_10/energy_df.csv - - nodes/evaluation/PredictionMetrics_10/forces_df.csv - - nodes/evaluation/PredictionMetrics_10/plots - - nodes/evaluation/PredictionMetrics_10/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_10/stress_df.csv - - nodes/evaluation/PredictionMetrics_10/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_11: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_11 - deps: - - nodes/evaluation/Prediction_11/atoms.h5 - - nodes/evaluation/Prediction_11/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_11/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_11/energy_df.csv - - nodes/evaluation/PredictionMetrics_11/forces_df.csv - - nodes/evaluation/PredictionMetrics_11/plots - - nodes/evaluation/PredictionMetrics_11/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_11/stress_df.csv - - nodes/evaluation/PredictionMetrics_11/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_12: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_12 - deps: - - nodes/evaluation/Prediction_12/atoms.h5 - - nodes/evaluation/Prediction_12/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_12/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_12/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_12/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_12/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_12/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_12/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_12/energy_df.csv - - nodes/evaluation/PredictionMetrics_12/forces_df.csv - - nodes/evaluation/PredictionMetrics_12/plots - - nodes/evaluation/PredictionMetrics_12/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_12/stress_df.csv - - nodes/evaluation/PredictionMetrics_12/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_13: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_13 - deps: - - nodes/evaluation/Prediction_13/atoms.h5 - - nodes/evaluation/Prediction_13/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_13/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_13/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_13/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_13/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_13/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_13/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_13/energy_df.csv - - nodes/evaluation/PredictionMetrics_13/forces_df.csv - - nodes/evaluation/PredictionMetrics_13/plots - - nodes/evaluation/PredictionMetrics_13/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_13/stress_df.csv - - nodes/evaluation/PredictionMetrics_13/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_2: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_2 - deps: - - nodes/evaluation/Prediction_2/atoms.h5 - - nodes/evaluation/Prediction_2/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_2/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_2/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_2/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_2/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_2/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_2/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_2/energy_df.csv - - nodes/evaluation/PredictionMetrics_2/forces_df.csv - - nodes/evaluation/PredictionMetrics_2/plots - - nodes/evaluation/PredictionMetrics_2/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_2/stress_df.csv - - nodes/evaluation/PredictionMetrics_2/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_3: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_3 - deps: - - nodes/evaluation/Prediction_3/atoms.h5 - - nodes/evaluation/Prediction_3/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_3/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_3/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_3/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_3/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_3/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_3/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_3/energy_df.csv - - nodes/evaluation/PredictionMetrics_3/forces_df.csv - - nodes/evaluation/PredictionMetrics_3/plots - - nodes/evaluation/PredictionMetrics_3/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_3/stress_df.csv - - nodes/evaluation/PredictionMetrics_3/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_4: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_4 - deps: - - nodes/evaluation/Prediction_4/atoms.h5 - - nodes/evaluation/Prediction_4/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_4/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_4/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_4/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_4/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_4/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_4/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_4/energy_df.csv - - nodes/evaluation/PredictionMetrics_4/forces_df.csv - - nodes/evaluation/PredictionMetrics_4/plots - - nodes/evaluation/PredictionMetrics_4/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_4/stress_df.csv - - nodes/evaluation/PredictionMetrics_4/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_5: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_5 - deps: - - nodes/evaluation/Prediction_5/atoms.h5 - - nodes/evaluation/Prediction_5/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_5/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_5/energy_df.csv - - nodes/evaluation/PredictionMetrics_5/forces_df.csv - - nodes/evaluation/PredictionMetrics_5/plots - - nodes/evaluation/PredictionMetrics_5/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_5/stress_df.csv - - nodes/evaluation/PredictionMetrics_5/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_6: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_6 - deps: - - nodes/evaluation/Prediction_6/atoms.h5 - - nodes/evaluation/Prediction_6/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_6/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_6/energy_df.csv - - nodes/evaluation/PredictionMetrics_6/forces_df.csv - - nodes/evaluation/PredictionMetrics_6/plots - - nodes/evaluation/PredictionMetrics_6/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_6/stress_df.csv - - nodes/evaluation/PredictionMetrics_6/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_7: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_7 - deps: - - nodes/evaluation/Prediction_7/atoms.h5 - - nodes/evaluation/Prediction_7/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_7/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_7/energy_df.csv - - nodes/evaluation/PredictionMetrics_7/forces_df.csv - - nodes/evaluation/PredictionMetrics_7/plots - - nodes/evaluation/PredictionMetrics_7/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_7/stress_df.csv - - nodes/evaluation/PredictionMetrics_7/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_8: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_8 - deps: - - nodes/evaluation/Prediction_8/atoms.h5 - - nodes/evaluation/Prediction_8/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_8/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_8/energy_df.csv - - nodes/evaluation/PredictionMetrics_8/forces_df.csv - - nodes/evaluation/PredictionMetrics_8/plots - - nodes/evaluation/PredictionMetrics_8/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_8/stress_df.csv - - nodes/evaluation/PredictionMetrics_8/stress_hydrostatic_df.csv - evaluation_PredictionMetrics_9: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_9 - deps: - - nodes/evaluation/Prediction_9/atoms.h5 - - nodes/evaluation/Prediction_9/node-meta.json - metrics: - - nodes/evaluation/PredictionMetrics_9/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/stress.json: - cache: false - outs: - - nodes/evaluation/PredictionMetrics_9/energy_df.csv - - nodes/evaluation/PredictionMetrics_9/forces_df.csv - - nodes/evaluation/PredictionMetrics_9/plots - - nodes/evaluation/PredictionMetrics_9/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_9/stress_df.csv - - nodes/evaluation/PredictionMetrics_9/stress_hydrostatic_df.csv - evaluation_Prediction_1: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_1 - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/AL_1/EnsembleModel/node-meta.json - - nodes/AL_1/EnsembleModel/uuid.json - metrics: - - nodes/evaluation/Prediction_1/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_1/atoms.h5 - evaluation_Prediction_10: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_10 - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/ApaxEnsemble/node-meta.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/evaluation/Prediction_10/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_10/atoms.h5 - evaluation_Prediction_11: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_11 - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/ApaxEnsemble/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/evaluation/Prediction_11/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_11/atoms.h5 - evaluation_Prediction_12: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_12 - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/ApaxEnsemble/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/evaluation/Prediction_12/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_12/atoms.h5 - evaluation_Prediction_13: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_13 - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/isolated_mol/ApaxEnsemble/node-meta.json - metrics: - - nodes/evaluation/Prediction_13/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_13/atoms.h5 - evaluation_Prediction_2: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_2 - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/AL_2/EnsembleModel/node-meta.json - - nodes/AL_2/EnsembleModel/uuid.json - metrics: - - nodes/evaluation/Prediction_2/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_2/atoms.h5 - evaluation_Prediction_3: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_3 - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/AL_3/EnsembleModel/node-meta.json - - nodes/AL_3/EnsembleModel/uuid.json - metrics: - - nodes/evaluation/Prediction_3/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_3/atoms.h5 - evaluation_Prediction_4: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_4 - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/AL_4/EnsembleModel/node-meta.json - - nodes/AL_4/EnsembleModel/uuid.json - metrics: - - nodes/evaluation/Prediction_4/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_4/atoms.h5 - evaluation_Prediction_5: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_5 - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/AL_5/EnsembleModel/node-meta.json - - nodes/AL_5/EnsembleModel/uuid.json - metrics: - - nodes/evaluation/Prediction_5/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_5/atoms.h5 - evaluation_Prediction_6: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_6 - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - metrics: - - nodes/evaluation/Prediction_6/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_6/atoms.h5 - evaluation_Prediction_7: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_7 - deps: - - nodes/AL2_0/ApaxEnsemble/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/evaluation/Prediction_7/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_7/atoms.h5 - evaluation_Prediction_8: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_8 - deps: - - nodes/AL2_1/ApaxEnsemble/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/evaluation/Prediction_8/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_8/atoms.h5 - evaluation_Prediction_9: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_9 - deps: - - nodes/AL2_2/ApaxEnsemble/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - metrics: - - nodes/evaluation/Prediction_9/node-meta.json: - cache: false - outs: - - nodes/evaluation/Prediction_9/atoms.h5 - final_BoxScale: - cmd: zntrack run ipsuite.nodes.BoxScale --name final_BoxScale - deps: - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - - nodes/final/BoxScale_mapping/node-meta.json - - nodes/final/MLModel/apax_model - - nodes/final/MLModel/log.csv - - nodes/final/MLModel/metrics.json - - nodes/final/MLModel/node-meta.json - - nodes/final/MLModel/train.log - - nodes/final/MLModel/train_atoms.extxyz - - nodes/final/MLModel/val_atoms.extxyz - metrics: - - nodes/final/BoxScale/node-meta.json: - cache: false - outs: - - nodes/final/BoxScale/atoms.h5 - - nodes/final/BoxScale/energies.csv - - nodes/final/BoxScale/energy.png - - nodes/final/BoxScale/model - params: - - final_BoxScale - final_BoxScale_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name final_BoxScale_mapping - --meta-only - metrics: - - nodes/final/BoxScale_mapping/node-meta.json: - cache: false - params: - - final_BoxScale_mapping - - zntrack.json: - - final_BoxScale.mapping - final_ForceDecomposition: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition - deps: - - nodes/final/Prediction/atoms.h5 - - nodes/final/Prediction/node-meta.json - metrics: - - nodes/final/ForceDecomposition/node-meta.json: - cache: false - - nodes/final/ForceDecomposition/rot_forces.json: - cache: false - - nodes/final/ForceDecomposition/trans_forces.json: - cache: false - - nodes/final/ForceDecomposition/vib_forces.json: - cache: false - - nodes/final/ForceDecomposition/wasserstein_distance.json: - cache: false - outs: - - nodes/final/ForceDecomposition/histogram.png - - nodes/final/ForceDecomposition/rot_force.png - - nodes/final/ForceDecomposition/trans_force.png - - nodes/final/ForceDecomposition/vib_force.png - final_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name final_MLModel - deps: - - nodes/AL2_2/ASEGeoOpt_2/model_outs - - nodes/AL2_2/ASEGeoOpt_2/node-meta.json - - nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/ASEGeoOpt_2/model_outs - - nodes/AL2_3/ASEGeoOpt_2/node-meta.json - - nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/ASEGeoOpt_2/model_outs - - nodes/AL2_4/ASEGeoOpt_2/node-meta.json - - nodes/AL2_4/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/ASEGeoOpt_2/model_outs - - nodes/AL2_5/ASEGeoOpt_2/node-meta.json - - nodes/AL2_5/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/isolated_mol/ConfigurationSelection_1/node-meta.json - - nodes/isolated_mol/ConfigurationSelection_1/selected_configurations.json - metrics: - - nodes/final/MLModel/metrics.json: - cache: false - - nodes/final/MLModel/node-meta.json: - cache: false - outs: - - nodes/final/MLModel/apax_model - - nodes/final/MLModel/log.csv - - nodes/final/MLModel/train.log - - nodes/final/MLModel/train_atoms.extxyz - - nodes/final/MLModel/val_atoms.extxyz - params: - - final_MLModel - - config/apax_final.yaml: - final_Prediction: - cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction - deps: - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/final/MLModel/apax_model - - nodes/final/MLModel/log.csv - - nodes/final/MLModel/metrics.json - - nodes/final/MLModel/node-meta.json - - nodes/final/MLModel/train.log - - nodes/final/MLModel/train_atoms.extxyz - - nodes/final/MLModel/val_atoms.extxyz - metrics: - - nodes/final/Prediction/node-meta.json: - cache: false - outs: - - nodes/final/Prediction/atoms.h5 - final_PredictionMetrics: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics - deps: - - nodes/final/Prediction/atoms.h5 - - nodes/final/Prediction/node-meta.json - metrics: - - nodes/final/PredictionMetrics/deviat_stress.json: - cache: false - - nodes/final/PredictionMetrics/energy.json: - cache: false - - nodes/final/PredictionMetrics/forces.json: - cache: false - - nodes/final/PredictionMetrics/hydro_stress.json: - cache: false - - nodes/final/PredictionMetrics/node-meta.json: - cache: false - - nodes/final/PredictionMetrics/stress.json: - cache: false - outs: - - nodes/final/PredictionMetrics/energy_df.csv - - nodes/final/PredictionMetrics/forces_df.csv - - nodes/final/PredictionMetrics/plots - - nodes/final/PredictionMetrics/stress_deviatoric_df.csv - - nodes/final/PredictionMetrics/stress_df.csv - - nodes/final/PredictionMetrics/stress_hydrostatic_df.csv - isolated_mol_ApaxEnsemble: - cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name isolated_mol_ApaxEnsemble - deps: - - nodes/isolated_mol/MLModel/apax_model - - nodes/isolated_mol/MLModel/log.csv - - nodes/isolated_mol/MLModel/metrics.json - - nodes/isolated_mol/MLModel/node-meta.json - - nodes/isolated_mol/MLModel/train.log - - nodes/isolated_mol/MLModel/train_atoms.extxyz - - nodes/isolated_mol/MLModel/val_atoms.extxyz - - nodes/isolated_mol/MLModel_1/apax_model - - nodes/isolated_mol/MLModel_1/log.csv - - nodes/isolated_mol/MLModel_1/metrics.json - - nodes/isolated_mol/MLModel_1/node-meta.json - - nodes/isolated_mol/MLModel_1/train.log - - nodes/isolated_mol/MLModel_1/train_atoms.extxyz - - nodes/isolated_mol/MLModel_1/val_atoms.extxyz - metrics: - - nodes/isolated_mol/ApaxEnsemble/node-meta.json: - cache: false - isolated_mol_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name isolated_mol_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/isolated_mol/SmilesToConformers/atoms.h5 - - nodes/isolated_mol/SmilesToConformers/node-meta.json - metrics: - - nodes/isolated_mol/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/isolated_mol/CP2KSinglePoint_1/atoms.h5 - - nodes/isolated_mol/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: - isolated_mol_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.RandomSelection --name isolated_mol_ConfigurationSelection_1 - deps: - - nodes/isolated_mol/CP2KSinglePoint_1/atoms.h5 - - nodes/isolated_mol/CP2KSinglePoint_1/cp2k - - nodes/isolated_mol/CP2KSinglePoint_1/node-meta.json - metrics: - - nodes/isolated_mol/ConfigurationSelection_1/node-meta.json: - cache: false - outs: - - nodes/isolated_mol/ConfigurationSelection_1/selected_configurations.json - params: - - isolated_mol_ConfigurationSelection_1 - isolated_mol_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name isolated_mol_MLModel - deps: - - nodes/AL2_2/ASEGeoOpt_2/model_outs - - nodes/AL2_2/ASEGeoOpt_2/node-meta.json - - nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/ASEGeoOpt_2/model_outs - - nodes/AL2_3/ASEGeoOpt_2/node-meta.json - - nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/ASEGeoOpt_2/model_outs - - nodes/AL2_4/ASEGeoOpt_2/node-meta.json - - nodes/AL2_4/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/ASEGeoOpt_2/model_outs - - nodes/AL2_5/ASEGeoOpt_2/node-meta.json - - nodes/AL2_5/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/isolated_mol/ConfigurationSelection_1/node-meta.json - - nodes/isolated_mol/ConfigurationSelection_1/selected_configurations.json - metrics: - - nodes/isolated_mol/MLModel/metrics.json: - cache: false - - nodes/isolated_mol/MLModel/node-meta.json: - cache: false - outs: - - nodes/isolated_mol/MLModel/apax_model - - nodes/isolated_mol/MLModel/log.csv - - nodes/isolated_mol/MLModel/train.log - - nodes/isolated_mol/MLModel/train_atoms.extxyz - - nodes/isolated_mol/MLModel/val_atoms.extxyz - params: - - isolated_mol_MLModel - - config/apax_al2_1.yaml: - isolated_mol_MLModel_1: - cmd: zntrack run ipsuite.nodes.Apax --name isolated_mol_MLModel_1 - deps: - - nodes/AL2_2/ASEGeoOpt_2/model_outs - - nodes/AL2_2/ASEGeoOpt_2/node-meta.json - - nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_2/cp2k - - nodes/AL2_2/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_2/ConfigurationSelection_2/node-meta.json - - nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json - - nodes/AL2_3/ASEGeoOpt_2/model_outs - - nodes/AL2_3/ASEGeoOpt_2/node-meta.json - - nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_2/cp2k - - nodes/AL2_3/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_4/ASEGeoOpt_2/model_outs - - nodes/AL2_4/ASEGeoOpt_2/node-meta.json - - nodes/AL2_4/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_2/cp2k - - nodes/AL2_4/CP2KSinglePoint_2/node-meta.json - - nodes/AL2_5/ASEGeoOpt_2/model_outs - - nodes/AL2_5/ASEGeoOpt_2/node-meta.json - - nodes/AL2_5/ASEGeoOpt_2/trajectory.h5 - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_2/cp2k - - nodes/AL2_5/CP2KSinglePoint_2/node-meta.json - - nodes/isolated_mol/ConfigurationSelection_1/node-meta.json - - nodes/isolated_mol/ConfigurationSelection_1/selected_configurations.json - metrics: - - nodes/isolated_mol/MLModel_1/metrics.json: - cache: false - - nodes/isolated_mol/MLModel_1/node-meta.json: - cache: false - outs: - - nodes/isolated_mol/MLModel_1/apax_model - - nodes/isolated_mol/MLModel_1/log.csv - - nodes/isolated_mol/MLModel_1/train.log - - nodes/isolated_mol/MLModel_1/train_atoms.extxyz - - nodes/isolated_mol/MLModel_1/val_atoms.extxyz - params: - - isolated_mol_MLModel_1 - - config/apax_al2_2.yaml: - isolated_mol_SmilesToConformers: - cmd: zntrack run ipsuite.nodes.SmilesToConformers --name isolated_mol_SmilesToConformers - metrics: - - nodes/isolated_mol/SmilesToConformers/node-meta.json: - cache: false - outs: - - nodes/isolated_mol/SmilesToConformers/atoms.h5 - params: - - isolated_mol_SmilesToConformers - volume_scan_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name volume_scan_ASEMD - deps: - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD_checker_list_0/node-meta.json - - nodes/volume_scan/ASEMD_thermostat/node-meta.json - metrics: - - nodes/volume_scan/ASEMD/node-meta.json: - cache: false - - nodes/volume_scan/ASEMD/steps_before_stopping.json: - cache: false - outs: - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - params: - - volume_scan_ASEMD - volume_scan_ASEMD_checker_list_0: - cmd: zntrack run ipsuite.nodes.ThresholdCheck --name volume_scan_ASEMD_checker_list_0 - --meta-only - metrics: - - nodes/volume_scan/ASEMD_checker_list_0/node-meta.json: - cache: false - params: - - volume_scan_ASEMD_checker_list_0 - - zntrack.json: - - volume_scan_ASEMD.checker_list - volume_scan_ASEMD_thermostat: - cmd: zntrack run ipsuite.nodes.LangevinThermostat --name volume_scan_ASEMD_thermostat - --meta-only - metrics: - - nodes/volume_scan/ASEMD_thermostat/node-meta.json: - cache: false - params: - - volume_scan_ASEMD_thermostat - - zntrack.json: - - volume_scan_ASEMD.thermostat - volume_scan_BoxScale: - cmd: zntrack run ipsuite.nodes.BoxScale --name volume_scan_BoxScale - deps: - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - - nodes/volume_scan/ASEMD/velocities_cache.json - - nodes/volume_scan/BoxScale_mapping/node-meta.json - metrics: - - nodes/volume_scan/BoxScale/node-meta.json: - cache: false - outs: - - nodes/volume_scan/BoxScale/atoms.h5 - - nodes/volume_scan/BoxScale/energies.csv - - nodes/volume_scan/BoxScale/energy.png - - nodes/volume_scan/BoxScale/model - params: - - volume_scan_BoxScale - volume_scan_BoxScale_mapping: - cmd: zntrack run ipsuite.nodes.BarycenterMapping --name volume_scan_BoxScale_mapping - --meta-only - metrics: - - nodes/volume_scan/BoxScale_mapping/node-meta.json: - cache: false - params: - - volume_scan_BoxScale_mapping - - zntrack.json: - - volume_scan_BoxScale.mapping - volume_scan_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name volume_scan_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - - nodes/volume_scan/BoxScale/atoms.h5 - - nodes/volume_scan/BoxScale/energies.csv - - nodes/volume_scan/BoxScale/energy.png - - nodes/volume_scan/BoxScale/model - - nodes/volume_scan/BoxScale/node-meta.json - metrics: - - nodes/volume_scan/CP2KSinglePoint_1/node-meta.json: - cache: false - outs: - - nodes/volume_scan/CP2KSinglePoint_1/atoms.h5 - - nodes/volume_scan/CP2KSinglePoint_1/cp2k - params: - - cp2k.yaml: diff --git a/main.ipynb b/main.ipynb index 2fc4928..648b2a6 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-08-11 16:51:38,242 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-10-12 14:53:05,301 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -108,489 +108,7 @@ " data=packmol.atoms,\n", " optimizer=\"BFGS\",\n", " run_kwargs={\"fmax\": 0.5},\n", - " )\n", - "\n", - " test_selection = ips.configuration_selection.RandomSelection(\n", - " data=geopt.atoms, n_configurations=20\n", - " )\n", - "\n", - " train_data = test_selection.excluded_atoms\n", - " test_data = test_selection.atoms" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# First AL cycles" - ] - }, - { - "cell_type": "code", - "execution_count": 5, - "metadata": {}, - "outputs": [], - "source": [ - "models = []" - ] - }, - { - "cell_type": "code", - "execution_count": 6, - "metadata": {}, - "outputs": [], - "source": [ - "with project:\n", - " for cycle in range(6):\n", - " with project.group(f\"AL_{cycle}\") as group:\n", - "\n", - " # Define the ML model\n", - " model1 = ips.models.Apax(\n", - " data=train_data,\n", - " validation_data=test_data,\n", - " config=\"config/apax_1.yaml\" if cycle < 5 else \"config/apax_3.yaml\",\n", - " )\n", - " model2 = ips.models.Apax(\n", - " data=train_data,\n", - " validation_data=test_data,\n", - " config=\"config/apax_2.yaml\" if cycle < 5 else \"config/apax_4.yaml\",\n", - " )\n", - "\n", - " ensemble_model = ips.models.EnsembleModel(models=[model1, model2])\n", - "\n", - " models.append(ensemble_model)\n", - "\n", - " md = ips.calculators.ASEMD(\n", - " data=geopt.atoms,\n", - " data_id=-1,\n", - " model=ensemble_model,\n", - " thermostat=thermostat,\n", - " checker_list=[uncertainty_check],\n", - " steps=50000,\n", - " sampling_rate=1,\n", - " )\n", - "\n", - " train_data_selection = ips.configuration_selection.ThresholdSelection(\n", - " data=md, n_configurations=10, min_distance=10\n", - " )\n", - "\n", - " test_data_selection = ips.configuration_selection.RandomSelection(\n", - " data=md,\n", - " n_configurations=5,\n", - " exclude_configurations=train_data_selection.selected_configurations,\n", - " )\n", - "\n", - " train_data += ips.calculators.CP2KSinglePoint(\n", - " data=train_data_selection,\n", - " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", - " cp2k_shell=cp2k_shell,\n", - " wfn_restart_node=cp2k,\n", - " ).atoms\n", - "\n", - " test_data += ips.calculators.CP2KSinglePoint(\n", - " data=test_data_selection,\n", - " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", - " cp2k_shell=cp2k_shell,\n", - " wfn_restart_node=cp2k,\n", - " ).atoms\n", - "\n", - " md_forces_uncertainty = ips.analysis.ForcesUncertaintyHistogram(\n", - " data=md.atoms\n", - " )\n", - " md_energy_uncertainty = ips.analysis.EnergyUncertaintyHistogram(\n", - " data=md.atoms\n", - " )" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Bootstrap Data" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "metadata": {}, - "outputs": [], - "source": [ - "with project:\n", - " with project.group(\"bootstrap_0\") as group:\n", - " bootstrap_train_data = (\n", - " ips.bootstrap.RotateMolecules(\n", - " data=geopt.atoms,\n", - " data_id=-1,\n", - " n_configurations=10,\n", - " maximum=10 * 3.1415 / 180, # deg max rotation\n", - " include_original=False,\n", - " seed=1,\n", - " ).atoms\n", - " + ips.bootstrap.TranslateMolecules(\n", - " data=geopt.atoms,\n", - " data_id=-1,\n", - " n_configurations=10,\n", - " maximum=0.2, # Ang max molecular displacement\n", - " include_original=False,\n", - " seed=1,\n", - " ).atoms\n", - " )\n", - "\n", - " bootstrap_test_data = (\n", - " ips.bootstrap.RotateMolecules(\n", - " data=geopt.atoms,\n", - " data_id=-1,\n", - " n_configurations=5,\n", - " maximum=10 * 3.1415 / 180, # deg max rotation\n", - " include_original=False,\n", - " seed=2,\n", - " name=\"RotateMolecules_test\",\n", - " ).atoms\n", - " + ips.bootstrap.TranslateMolecules(\n", - " data=geopt.atoms,\n", - " data_id=-1,\n", - " n_configurations=5,\n", - " maximum=0.2, # Ang max molecular displacement\n", - " include_original=False,\n", - " seed=2,\n", - " name=\"TranslateMolecules_test\",\n", - " ).atoms\n", - " )\n", - "\n", - " train_data += ips.calculators.CP2KSinglePoint(\n", - " data=bootstrap_train_data,\n", - " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", - " cp2k_shell=cp2k_shell,\n", - " wfn_restart_node=cp2k,\n", - " ).atoms\n", - "\n", - " test_data += ips.calculators.CP2KSinglePoint(\n", - " data=bootstrap_test_data,\n", - " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", - " cp2k_shell=cp2k_shell,\n", - " wfn_restart_node=cp2k,\n", - " ).atoms\n", - "\n", - " model1 = ips.models.Apax(\n", - " data=train_data,\n", - " validation_data=test_data,\n", - " config=\"config/apax_3.yaml\",\n", - " )\n", - " model2 = ips.models.Apax(\n", - " data=train_data,\n", - " validation_data=test_data,\n", - " config=\"config/apax_4.yaml\",\n", - " )\n", - "\n", - " ensemble_model = ips.models.EnsembleModel(models=[model1, model2])\n", - "\n", - " models.append(ensemble_model)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Volume Scans" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [], - "source": [ - "with project:\n", - " with project.group(\"volume_scan\") as volume_scans:\n", - " vs_md = ips.calculators.ASEMD(\n", - " data=geopt.atoms,\n", - " data_id=-1,\n", - " model=ensemble_model,\n", - " thermostat=thermostat,\n", - " checker_list=[uncertainty_check],\n", - " steps=250,\n", - " sampling_rate=10,\n", - " )\n", - "\n", - " volume_scan = ips.analysis.BoxScale(\n", - " data=vs_md.atoms,\n", - " mapping=mapping,\n", - " model=ensemble_model,\n", - " start=0.9,\n", - " stop=1.7,\n", - " num=50,\n", - " data_id=-1,\n", - " )\n", - "\n", - " vs_cp2k = ips.calculators.CP2KSinglePoint(\n", - " data=volume_scan.atoms,\n", - " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", - " cp2k_shell=\"cp2k_shell.ssmp\",\n", - " wfn_restart_node=cp2k,\n", - " )" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Biased MD" - ] - }, - { - "cell_type": "code", - "execution_count": 9, - "metadata": {}, - "outputs": [], - "source": [ - "with project:\n", - " with project.group(\"bootstrap_1\") as group:\n", - " md = ips.calculators.ASEMD(\n", - " data=geopt.atoms,\n", - " data_id=-1,\n", - " model=ensemble_model,\n", - " thermostat=thermostat,\n", - " checker_list=[uncertainty_check],\n", - " modifier=[temperature_oszillator, box_oszillator],\n", - " steps=10000,\n", - " sampling_rate=100,\n", - " )\n", - "\n", - " train_data_selection_1 = ips.configuration_selection.ThresholdSelection(\n", - " data=md, n_configurations=20, min_distance=10\n", - " )\n", - " train_data_selection_2 = ips.configuration_selection.RandomSelection(\n", - " data=train_data_selection_1.excluded_atoms, n_configurations=80\n", - " )\n", - " test_data_selection = ips.configuration_selection.RandomSelection(\n", - " data=train_data_selection_2.excluded_atoms, n_configurations=20\n", - " )\n", - "\n", - " train_data += ips.calculators.CP2KSinglePoint(\n", - " data=train_data_selection_1.atoms + train_data_selection_2.atoms,\n", - " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", - " cp2k_shell=cp2k_shell,\n", - " wfn_restart_node=cp2k,\n", - " ).atoms\n", - "\n", - " test_data += ips.calculators.CP2KSinglePoint(\n", - " data=test_data_selection.atoms,\n", - " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", - " cp2k_shell=cp2k_shell,\n", - " wfn_restart_node=cp2k,\n", - " ).atoms" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# More AL" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [], - "source": [ - "def remove_fused_molecules(train_data, test_data):\n", - " train_data = ips.configuration_selection.IndexSelection(data= train_data, indices=slice(10, -1)).atoms\n", - " test_data = ips.configuration_selection.IndexSelection(data= test_data, indices=slice(4, -1)).atoms\n", - " return train_data, test_data" - ] - }, - { - "cell_type": "code", - "execution_count": 11, - "metadata": {}, - "outputs": [], - "source": [ - "with project:\n", - " for cycle in range(6):\n", - " with project.group(f\"AL2_{cycle}\") as al2_group:\n", - " if cycle == 2:\n", - " # remove fused molecules\n", - " train_data, test_data = remove_fused_molecules(train_data, test_data)\n", - "\n", - " model1 = ips.models.Apax(\n", - " data=train_data,\n", - " validation_data=test_data,\n", - " config=\"config/apax_al2_1.yaml\",\n", - " )\n", - " model2 = ips.models.Apax(\n", - " data=train_data,\n", - " validation_data=test_data,\n", - " config=\"config/apax_al2_2.yaml\",\n", - " )\n", - "\n", - " ensemble_model = ips.models.ApaxEnsemble(models=[model1, model2])\n", - "\n", - " models.append(ensemble_model)\n", - "\n", - " # get starting structure\n", - " model_geopt = ips.calculators.ASEGeoOpt(\n", - " model=ensemble_model,\n", - " data=md.atoms,\n", - " data_id=-5 if cycle > 1 else -1,\n", - " optimizer=\"BFGS\",\n", - " run_kwargs={\"fmax\": 1.0 if cycle > 1 else 0.5},\n", - " checker_list=[uncertainty_check] if cycle > 1 else None,\n", - " )\n", - "\n", - " ref_geopt = ips.calculators.ASEGeoOpt(\n", - " model=cp2k,\n", - " data=model_geopt.atoms,\n", - " data_id=-1,\n", - " optimizer=\"BFGS\",\n", - " run_kwargs={\"fmax\": 2.0 if cycle > 1 else 1.0},\n", - " )\n", - "\n", - " md = ips.calculators.ASEMD(\n", - " data=ref_geopt.atoms if cycle > 1 else md.atoms,\n", - " data_id=-1,\n", - " model=ensemble_model,\n", - " thermostat=thermostat,\n", - " checker_list=[uncertainty_check],\n", - " modifier=[temperature_oszillator, eq_box_oszillator if cycle > 1 else box_oszillator],\n", - " steps=1_000_000,\n", - " sampling_rate=40 if cycle > 1 else 100,\n", - " )\n", - "\n", - " if cycle > 1:\n", - " # throw out last atoms from ASEMD\n", - " md = ips.configuration_selection.IndexSelection(data=md.atoms, indices=slice(0, -1))\n", - "\n", - " train_data_selection = ips.configuration_selection.ThresholdSelection(\n", - " data=md, n_configurations=20, min_distance=20\n", - " )\n", - "\n", - " test_data_selection = ips.configuration_selection.RandomSelection(\n", - " data=md,\n", - " n_configurations=5,\n", - " exclude_configurations=train_data_selection.selected_configurations,\n", - " )\n", - "\n", - " train_data += ref_geopt.atoms\n", - " train_data += ips.calculators.CP2KSinglePoint(\n", - " data=train_data_selection.atoms,\n", - " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", - " cp2k_shell=cp2k_shell,\n", - " wfn_restart_node=None if cycle > 1 else cp2k,\n", - " ).atoms\n", - "\n", - " test_data += ips.calculators.CP2KSinglePoint(\n", - " data=test_data_selection.atoms,\n", - " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", - " cp2k_shell=cp2k_shell,\n", - " wfn_restart_node=None if cycle > 1 else cp2k,\n", - " ).atoms" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Isolated Structure Generation" - ] - }, - { - "cell_type": "code", - "execution_count": 12, - "metadata": {}, - "outputs": [], - "source": [ - "with project:\n", - " with project.group(\"isolated_mol\") as isolated_mol:\n", - " conformers = ips.configuration_generation.SmilesToConformers(smiles=\"CS(=O)C\", numConfs=200)\n", - " isolated_mol_cp2k = ips.calculators.CP2KSinglePoint(\n", - " data=conformers.atoms,\n", - " cp2k_files=[\"BASIS_MOLOPT\", \"GTH_POTENTIALS\", \"dftd3.dat\"],\n", - " cp2k_shell=cp2k_shell,\n", - " )\n", - "\n", - " test_selection = ips.configuration_selection.RandomSelection(\n", - " data=isolated_mol_cp2k.atoms, n_configurations=40,\n", - " )\n", - "\n", - " test_data_2 = test_data + test_selection.atoms\n", - " train_data += test_selection.excluded_atoms\n", - "\n", - " model1 = ips.models.Apax(\n", - " data=train_data,\n", - " validation_data=test_data_2,\n", - " config=\"config/apax_al2_1.yaml\",\n", - " )\n", - " model2 = ips.models.Apax(\n", - " data=train_data,\n", - " validation_data=test_data_2,\n", - " config=\"config/apax_al2_2.yaml\",\n", - " )\n", - "\n", - " ensemble_model = ips.models.ApaxEnsemble(models=[model1, model2])\n", - "\n", - " models.append(ensemble_model)\n" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# AL evaluation" - ] - }, - { - "cell_type": "code", - "execution_count": 13, - "metadata": {}, - "outputs": [], - "source": [ - "with project:\n", - " with project.group(\"evaluation\") as evaluation:\n", - " for model in models:\n", - " prediction = ips.analysis.Prediction(model=model, data=test_data)\n", - " metrics = ips.analysis.PredictionMetrics(data=prediction)\n", - "\n", - " force_decomposition = ips.analysis.ForceDecomposition(data=prediction)\n", - " volume_scan = ips.analysis.BoxScale(\n", - " data=vs_md.atoms,\n", - " mapping=mapping,\n", - " model=model,\n", - " start=0.9,\n", - " stop=1.7,\n", - " num=50,\n", - " data_id=-1,\n", - " )" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Final Model" - ] - }, - { - "cell_type": "code", - "execution_count": 14, - "metadata": {}, - "outputs": [], - "source": [ - "with project:\n", - " with project.group(\"final\") as final:\n", - " model = ips.models.Apax(\n", - " data=train_data,\n", - " validation_data=test_data_2,\n", - " config=\"config/apax_final.yaml\",\n", - " )\n", - " # evaluate the model\n", - " prediction = ips.analysis.Prediction(model=model, data=test_data)\n", - " metrics = ips.analysis.PredictionMetrics(data=prediction)\n", - "\n", - " force_decomposition = ips.analysis.ForceDecomposition(data=prediction)\n", - " volume_scan = ips.analysis.BoxScale(\n", - " data=geopt.atoms, mapping=mapping, model=model, start=0.9, data_id=-1\n", - " )" + " )" ] }, { @@ -602,104 +120,18 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 5, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name isolated_mol_SmilesToConformers --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name isolated_mol_CP2KSinglePoint_1 --force ...'\n", - "\u0000Running DVC command: 'stage add --name isolated_mol_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name isolated_mol_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name isolated_mol_MLModel_1 --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name isolated_mol_ApaxEnsemble --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_Prediction --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + "Running DVC command: 'stage add --name SmilesToAtoms --force ...'\n", + "Running DVC command: 'stage add --name Packmol --force ...'\n", "\u0000" ] }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics --force ...'\n" - ] - }, { "name": "stdout", "output_type": "stream", @@ -711,23 +143,10 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + "Running DVC command: 'stage add --name CP2KSinglePoint --force ...'\n", "\u0000" ] }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale --force ...'\n" - ] - }, { "name": "stdout", "output_type": "stream", @@ -739,7 +158,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name evaluation_BoxScale_mapping --force ...'\n", + "Running DVC command: 'stage add --name ASEGeoOpt --force ...'\n", "\u0000" ] }, @@ -747,7 +166,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "\u0000" + "\u0000\u0000" ] }, { @@ -756,919 +175,10 @@ "text": [ "\u0000" ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_Prediction_1 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_BoxScale_1_mapping --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_2 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_ForceDecomposition_2 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_2 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_BoxScale_2_mapping --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_Prediction_3 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_3 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_3 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_3 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_BoxScale_3_mapping --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_4 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_4 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_4 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_4 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - 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- "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_BoxScale_5_mapping --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_6 --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_PredictionMetrics_6 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_6 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name 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- "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_13 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name evaluation_BoxScale_13_mapping --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name final_MLModel --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name final_Prediction --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name final_PredictionMetrics --force ...'\n", - "\u0000Running DVC command: 'stage add --name final_ForceDecomposition --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name final_BoxScale --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name final_BoxScale_mapping --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] } ], "source": [ - "project.build(nodes=[isolated_mol, evaluation, final])" + "project.build()" ] }, { @@ -1695,7 +205,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.10.9" + "version": "3.10.13" } }, "nbformat": 4, diff --git a/nodes/AL2_0/ASEGeoOpt_1/.gitignore b/nodes/AL2_0/ASEGeoOpt_1/.gitignore deleted file mode 100644 index 68427bb..0000000 --- a/nodes/AL2_0/ASEGeoOpt_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/trajectory.h5 -/model_outs diff --git a/nodes/AL2_0/ASEGeoOpt_1/node-meta.json b/nodes/AL2_0/ASEGeoOpt_1/node-meta.json deleted file mode 100644 index f6b9b4a..0000000 --- a/nodes/AL2_0/ASEGeoOpt_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "140fe584-d72e-4c2d-870a-c974f01b59f6"} \ No newline at end of file diff --git a/nodes/AL2_0/ASEGeoOpt_2/.gitignore b/nodes/AL2_0/ASEGeoOpt_2/.gitignore deleted file mode 100644 index e8c98e8..0000000 --- a/nodes/AL2_0/ASEGeoOpt_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/model_outs -/trajectory.h5 diff --git a/nodes/AL2_0/ASEGeoOpt_2/node-meta.json b/nodes/AL2_0/ASEGeoOpt_2/node-meta.json deleted file mode 100644 index ab47eef..0000000 --- a/nodes/AL2_0/ASEGeoOpt_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "3d147fdb-4c65-4482-866c-8c522f9864f0"} \ No newline at end of file diff --git a/nodes/AL2_0/ASEMD/.gitignore b/nodes/AL2_0/ASEMD/.gitignore deleted file mode 100644 index f98a009..0000000 --- a/nodes/AL2_0/ASEMD/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -/trajectory.h5 -/velocity_cache.json -/metrics_dict.csv -/model -/velocities_cache.json diff --git a/nodes/AL2_0/ASEMD/node-meta.json b/nodes/AL2_0/ASEMD/node-meta.json deleted file mode 100644 index 450652a..0000000 --- a/nodes/AL2_0/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "9feefc1f-1af8-47d5-9560-c4bc2fbbabbd"} \ No newline at end of file diff --git a/nodes/AL2_0/ASEMD/steps_before_stopping.json b/nodes/AL2_0/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL2_0/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL2_0/ASEMD_checker_list_0/node-meta.json b/nodes/AL2_0/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index b157397..0000000 --- a/nodes/AL2_0/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "6a635d6c-7510-4e9c-8702-cbf175cf5ae2"} \ No newline at end of file diff --git a/nodes/AL2_0/ASEMD_modifier_0/node-meta.json b/nodes/AL2_0/ASEMD_modifier_0/node-meta.json deleted file mode 100644 index 2bf0bec..0000000 --- a/nodes/AL2_0/ASEMD_modifier_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "5e6060fe-bab0-40e6-99c1-ce410d6757b3"} \ No newline at end of file diff --git a/nodes/AL2_0/ASEMD_modifier_1/node-meta.json b/nodes/AL2_0/ASEMD_modifier_1/node-meta.json deleted file mode 100644 index 08c5268..0000000 --- a/nodes/AL2_0/ASEMD_modifier_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "94addb0d-3920-472f-a013-0fc024c3c6c0"} \ No newline at end of file diff --git a/nodes/AL2_0/ASEMD_thermostat/node-meta.json b/nodes/AL2_0/ASEMD_thermostat/node-meta.json deleted file mode 100644 index adb4cf4..0000000 --- a/nodes/AL2_0/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "b05da8ea-23a5-4c85-9029-1c96e22259c0"} \ No newline at end of file diff --git a/nodes/AL2_0/ApaxEnsemble/node-meta.json b/nodes/AL2_0/ApaxEnsemble/node-meta.json deleted file mode 100644 index ee6010d..0000000 --- a/nodes/AL2_0/ApaxEnsemble/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "aed55a0e-9203-4dbb-be34-25c04ebc0df4"} \ No newline at end of file diff --git a/nodes/AL2_0/CP2KSinglePoint_1/.gitignore b/nodes/AL2_0/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/AL2_0/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/AL2_0/CP2KSinglePoint_1/node-meta.json b/nodes/AL2_0/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index bf3a476..0000000 --- a/nodes/AL2_0/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "5d3fa1ee-1995-495e-bcba-226882981d06"} \ No newline at end of file diff --git a/nodes/AL2_0/CP2KSinglePoint_2/.gitignore b/nodes/AL2_0/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL2_0/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL2_0/CP2KSinglePoint_2/node-meta.json b/nodes/AL2_0/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index dddb545..0000000 --- a/nodes/AL2_0/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1a4ddfee-d9c9-4c71-aeeb-faf62b4f6a4f"} \ No newline at end of file diff --git a/nodes/AL2_0/ConfigurationSelection_1/.gitignore b/nodes/AL2_0/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 83e390d..0000000 --- a/nodes/AL2_0/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selected_configurations.json -/selection.png diff --git a/nodes/AL2_0/ConfigurationSelection_1/node-meta.json b/nodes/AL2_0/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index 1935c5a..0000000 --- a/nodes/AL2_0/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "3ae042e6-d882-4246-9e54-68d9483c8005"} \ No newline at end of file diff --git a/nodes/AL2_0/ConfigurationSelection_2/.gitignore b/nodes/AL2_0/ConfigurationSelection_2/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_0/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_0/ConfigurationSelection_2/node-meta.json b/nodes/AL2_0/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index bf82f92..0000000 --- a/nodes/AL2_0/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "e7910930-17e2-4ab8-91b9-30d7118c0798"} \ No newline at end of file diff --git a/nodes/AL2_0/ForceDecomposition/.gitignore b/nodes/AL2_0/ForceDecomposition/.gitignore deleted file mode 100644 index d9fff87..0000000 --- a/nodes/AL2_0/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/trans_force.png -/histogram.png -/vib_force.png -/rot_force.png diff --git a/nodes/AL2_0/ForceDecomposition/node-meta.json b/nodes/AL2_0/ForceDecomposition/node-meta.json deleted file mode 100644 index f7d9c97..0000000 --- a/nodes/AL2_0/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "496b18a1-f2e2-4ad4-b54d-9613374dcd89"} \ No newline at end of file diff --git a/nodes/AL2_0/ForceDecomposition/rot_forces.json b/nodes/AL2_0/ForceDecomposition/rot_forces.json deleted file mode 100644 index 23e23f7..0000000 --- a/nodes/AL2_0/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03471818056113224, - "mae": 0.012103982321060889, - "max": 3.068753892477445, - "lp4": 0.0001251267698815965, - "rrmse": 0.5375765394960109 -} \ No newline at end of file diff --git a/nodes/AL2_0/ForceDecomposition/trans_forces.json b/nodes/AL2_0/ForceDecomposition/trans_forces.json deleted file mode 100644 index 2f81062..0000000 --- a/nodes/AL2_0/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03731505744287901, - "mae": 0.012997396795800175, - "max": 2.99340382776915, - "lp4": 0.00012156620516074674, - "rrmse": 0.5260443338245706 -} \ No newline at end of file diff --git a/nodes/AL2_0/ForceDecomposition/vib_forces.json b/nodes/AL2_0/ForceDecomposition/vib_forces.json deleted file mode 100644 index c39c161..0000000 --- a/nodes/AL2_0/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.1069298795204364, - "mae": 0.04941366109132766, - "max": 4.214263473217433, - "lp4": 0.00022424868429414386, - "rrmse": 0.16910006799959293 -} \ No newline at end of file diff --git a/nodes/AL2_0/ForceDecomposition/wasserstein_distance.json b/nodes/AL2_0/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index 80abfb2..0000000 --- a/nodes/AL2_0/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.002160037678159129, - "rot": 0.009406404430803072, - "trans": 0.012099264546509118 - }, - "trans": { - "vib": 0.0022609618112923967, - "rot": 0.011698451199117816, - "trans": 0.02670280020987432 - }, - "rot": { - "vib": 0.0016500433809946164, - "rot": 0.01917066320365405, - "trans": 0.01677033422650455 - }, - "vib": { - "vib": 0.0028520609572693914, - "rot": 0.00888601028791717, - "trans": 0.011008213192563926 - } -} \ No newline at end of file diff --git a/nodes/AL2_0/MLModel/.gitignore b/nodes/AL2_0/MLModel/.gitignore deleted file mode 100644 index a80ecf8..0000000 --- a/nodes/AL2_0/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/apax_model -/val_atoms.extxyz -/train_atoms.extxyz -/log.csv diff --git a/nodes/AL2_0/MLModel/config.yaml b/nodes/AL2_0/MLModel/config.yaml deleted file mode 100644 index 15ea371..0000000 --- a/nodes/AL2_0/MLModel/config.yaml +++ /dev/null @@ -1,80 +0,0 @@ -callbacks: -- name: csv -checkpoints: - base_model_checkpoint: null - ckpt_interval: 1 - reset_layers: [] -data: - batch_size: 8 - data_path: null - energy_unit: eV - model_name: '' - model_path: apax_model - n_train: 1000 - n_valid: 100 - pos_unit: Ang - scale_method: per_element_force_rms_scale - scale_options: {} - shift_method: per_element_regression_shift - shift_options: - energy_regularisation: 1.0 - shuffle_buffer_size: 1000 - test_data_path: null - train_data_path: train_atoms.extxyz - val_data_path: val_atoms.extxyz - valid_batch_size: 80 -loss: -- loss_type: structures - name: energy - weight: 1.0 -- loss_type: structures - name: forces - weight: 4.0 -- loss_type: structures - name: stress - weight: 0.2 -maximize_l2_cache: false -metrics: -- name: energy - reductions: - - mae -- name: forces - reductions: - - mae -- name: stress - reductions: - - mae -model: - b_init: zeros - calc_stress: true - descriptor_dtype: fp32 - emb_init: uniform - n_basis: 4 - n_contr: -1 - n_radial: 3 - nn: - - 5 #512 - - 5 #512 - r_max: 5.5 - r_min: 0.7 - readout_dtype: fp32 - scale_shift_dtype: fp32 - use_reax: false - use_zbl: false #true -n_epochs: 2048 -optimizer: - emb_lr: 0.01 - nn_lr: 0.005 - opt_kwargs: {} - opt_name: adam - reax_lr: 0.001 - sam_rho: 0.0 - scale_lr: 0.001 - shift_lr: 0.05 - transition_begin: 0 - zbl_lr: 0.001 -patience: 1024 -progress_bar: - disable_epoch_pbar: false - disable_nl_pbar: false -seed: 5 diff --git a/nodes/AL2_0/MLModel/metrics.json b/nodes/AL2_0/MLModel/metrics.json deleted file mode 100644 index 7da597c..0000000 --- a/nodes/AL2_0/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 1.8991026878356931, - "train_energy_mae": 1.1678727250758096, - "train_forces_mae": 0.0412825690767908, - "train_loss": 0.0784732278838744, - "train_stress_mae": 9.959188218518342, - "val_energy_mae": 0.6102841165557948, - "val_forces_mae": 0.0486371570219323, - "val_loss": 0.1726547391769764, - "val_stress_mae": 10.651289441877571 -} \ No newline at end of file diff --git a/nodes/AL2_0/MLModel/node-meta.json b/nodes/AL2_0/MLModel/node-meta.json deleted file mode 100644 index f9e9ceb..0000000 --- a/nodes/AL2_0/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "3a5b2672-4755-44d7-94a1-e02fea678cad"} \ No newline at end of file diff --git a/nodes/AL2_0/MLModel_1/.gitignore b/nodes/AL2_0/MLModel_1/.gitignore deleted file mode 100644 index 0ec5fc3..0000000 --- a/nodes/AL2_0/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/log.csv -/train_atoms.extxyz -/val_atoms.extxyz -/apax_model diff --git a/nodes/AL2_0/MLModel_1/metrics.json b/nodes/AL2_0/MLModel_1/metrics.json deleted file mode 100644 index be2d6a4..0000000 --- a/nodes/AL2_0/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 1.901355504989624, - "train_energy_mae": 0.7173288576535991, - "train_forces_mae": 0.0424911572325614, - "train_loss": 0.0852640395760862, - "train_stress_mae": 9.788129054006424, - "val_energy_mae": 0.5328070739192299, - "val_forces_mae": 0.0481939906721282, - "val_loss": 0.1654507359270603, - "val_stress_mae": 10.011430898633291 -} \ No newline at end of file diff --git a/nodes/AL2_0/MLModel_1/node-meta.json b/nodes/AL2_0/MLModel_1/node-meta.json deleted file mode 100644 index a4a0709..0000000 --- a/nodes/AL2_0/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "2d4dddd7-7ab4-4fb4-bbb9-2b6b9b3db5a6"} \ No newline at end of file diff --git a/nodes/AL2_0/Prediction/.gitignore b/nodes/AL2_0/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL2_0/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL2_0/Prediction/node-meta.json b/nodes/AL2_0/Prediction/node-meta.json deleted file mode 100644 index a32ed82..0000000 --- a/nodes/AL2_0/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "f01fb7b4-448f-4903-b988-40dffe2ebfb4"} \ No newline at end of file diff --git a/nodes/AL2_0/PredictionMetrics/.gitignore b/nodes/AL2_0/PredictionMetrics/.gitignore deleted file mode 100644 index ea6cabb..0000000 --- a/nodes/AL2_0/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/energy_df.csv -/stress_df.csv -/stress_hydrostatic_df.csv -/stress_deviatoric_df.csv -/forces_df.csv -/plots diff --git a/nodes/AL2_0/PredictionMetrics/deviat_stress.json b/nodes/AL2_0/PredictionMetrics/deviat_stress.json deleted file mode 100644 index c1a2ca0..0000000 --- a/nodes/AL2_0/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0002649019778055584, - "mae": 0.00017036347635094419, - "max": 0.0017647259590697541, - "lp4": 3.485351741398493e-06, - "rrmse": 0.1739351699617681 -} \ No newline at end of file diff --git a/nodes/AL2_0/PredictionMetrics/energy.json b/nodes/AL2_0/PredictionMetrics/energy.json deleted file mode 100644 index 97bfaf6..0000000 --- a/nodes/AL2_0/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 5.908624228211991, - "mae": 1.5121746054169307, - "max": 40.66498920756567, - "lp4": 0.5440667323595696, - "rrmse": 0.5933847749871489 -} \ No newline at end of file diff --git a/nodes/AL2_0/PredictionMetrics/forces.json b/nodes/AL2_0/PredictionMetrics/forces.json deleted file mode 100644 index 4b7a1a9..0000000 --- a/nodes/AL2_0/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.14364838545596273, - "mae": 0.05504536809311379, - "max": 7.622144175325052, - "lp4": 0.0003134471093399603, - "rrmse": 0.19185263409422793 -} \ No newline at end of file diff --git a/nodes/AL2_0/PredictionMetrics/hydro_stress.json b/nodes/AL2_0/PredictionMetrics/hydro_stress.json deleted file mode 100644 index 5a3f9e2..0000000 --- a/nodes/AL2_0/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0018948962313136354, - "mae": 0.0018276884077266576, - "max": 0.0042139713803242065, - "lp4": 7.74482876459884e-05, - "rrmse": 0.26354838458351293 -} \ No newline at end of file diff --git a/nodes/AL2_0/PredictionMetrics/node-meta.json b/nodes/AL2_0/PredictionMetrics/node-meta.json deleted file mode 100644 index e81397e..0000000 --- a/nodes/AL2_0/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "e50b3b5d-1e70-4d31-a411-adaaee5fef79"} \ No newline at end of file diff --git a/nodes/AL2_0/PredictionMetrics/stress.json b/nodes/AL2_0/PredictionMetrics/stress.json deleted file mode 100644 index f4cc176..0000000 --- a/nodes/AL2_0/PredictionMetrics/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0011256332885658201, - "mae": 0.0007178151366634235, - "max": 0.0049547409602800005, - "lp4": 1.1652340379601486e-05, - "rrmse": 0.25037485358378525 -} \ No newline at end of file diff --git a/nodes/AL2_1/ASEGeoOpt_1/.gitignore b/nodes/AL2_1/ASEGeoOpt_1/.gitignore deleted file mode 100644 index e8c98e8..0000000 --- a/nodes/AL2_1/ASEGeoOpt_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/model_outs -/trajectory.h5 diff --git a/nodes/AL2_1/ASEGeoOpt_1/node-meta.json b/nodes/AL2_1/ASEGeoOpt_1/node-meta.json deleted file mode 100644 index 7572963..0000000 --- a/nodes/AL2_1/ASEGeoOpt_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "854f0296-253e-4905-9a0f-3764c78dd47b"} \ No newline at end of file diff --git a/nodes/AL2_1/ASEGeoOpt_2/.gitignore b/nodes/AL2_1/ASEGeoOpt_2/.gitignore deleted file mode 100644 index e8c98e8..0000000 --- a/nodes/AL2_1/ASEGeoOpt_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/model_outs -/trajectory.h5 diff --git a/nodes/AL2_1/ASEGeoOpt_2/node-meta.json b/nodes/AL2_1/ASEGeoOpt_2/node-meta.json deleted file mode 100644 index 055c577..0000000 --- a/nodes/AL2_1/ASEGeoOpt_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "40177c27-32c1-4fe2-84e6-8a1c3abf32bd"} \ No newline at end of file diff --git a/nodes/AL2_1/ASEMD/.gitignore b/nodes/AL2_1/ASEMD/.gitignore deleted file mode 100644 index ec220ef..0000000 --- a/nodes/AL2_1/ASEMD/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -/velocity_cache.json -/model -/metrics_dict.csv -/trajectory.h5 -/velocities_cache.json diff --git a/nodes/AL2_1/ASEMD/node-meta.json b/nodes/AL2_1/ASEMD/node-meta.json deleted file mode 100644 index 101464c..0000000 --- a/nodes/AL2_1/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "6fab8139-4a45-4ef3-a9bc-cc682670d648"} \ No newline at end of file diff --git a/nodes/AL2_1/ASEMD/steps_before_stopping.json b/nodes/AL2_1/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL2_1/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL2_1/ASEMD_checker_list_0/node-meta.json b/nodes/AL2_1/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index ede6444..0000000 --- a/nodes/AL2_1/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "07633361-a466-4424-897f-2bb3f39f05dc"} \ No newline at end of file diff --git a/nodes/AL2_1/ASEMD_modifier_0/node-meta.json b/nodes/AL2_1/ASEMD_modifier_0/node-meta.json deleted file mode 100644 index c293ef1..0000000 --- a/nodes/AL2_1/ASEMD_modifier_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a69b0d88-0660-41e3-ab62-073adc8a92e4"} \ No newline at end of file diff --git a/nodes/AL2_1/ASEMD_modifier_1/node-meta.json b/nodes/AL2_1/ASEMD_modifier_1/node-meta.json deleted file mode 100644 index 86677ef..0000000 --- a/nodes/AL2_1/ASEMD_modifier_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a6d5e890-c785-43c1-a5b1-b6754f77b4e7"} \ No newline at end of file diff --git a/nodes/AL2_1/ASEMD_thermostat/node-meta.json b/nodes/AL2_1/ASEMD_thermostat/node-meta.json deleted file mode 100644 index fdedd9b..0000000 --- a/nodes/AL2_1/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "e3083419-02ee-4d01-a8e5-2e5567dfb1f9"} \ No newline at end of file diff --git a/nodes/AL2_1/ApaxEnsemble/node-meta.json b/nodes/AL2_1/ApaxEnsemble/node-meta.json deleted file mode 100644 index eb65d2b..0000000 --- a/nodes/AL2_1/ApaxEnsemble/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0700fd3e-4356-4fc7-bc70-9ebf5fb08684"} \ No newline at end of file diff --git a/nodes/AL2_1/CP2KSinglePoint_1/.gitignore b/nodes/AL2_1/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL2_1/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL2_1/CP2KSinglePoint_1/node-meta.json b/nodes/AL2_1/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index 651196f..0000000 --- a/nodes/AL2_1/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "eaf949c8-bb4f-4874-a648-bb39947fb01c"} \ No newline at end of file diff --git a/nodes/AL2_1/CP2KSinglePoint_2/.gitignore b/nodes/AL2_1/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL2_1/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL2_1/CP2KSinglePoint_2/node-meta.json b/nodes/AL2_1/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index 6a7b2a9..0000000 --- a/nodes/AL2_1/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ccff9906-8e6a-442c-82e2-396d93c987f1"} \ No newline at end of file diff --git a/nodes/AL2_1/ConfigurationSelection_1/.gitignore b/nodes/AL2_1/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 83e390d..0000000 --- a/nodes/AL2_1/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selected_configurations.json -/selection.png diff --git a/nodes/AL2_1/ConfigurationSelection_1/node-meta.json b/nodes/AL2_1/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index 8eec868..0000000 --- a/nodes/AL2_1/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "2bb89817-68b1-4219-b65b-9ca242346ea6"} \ No newline at end of file diff --git a/nodes/AL2_1/ConfigurationSelection_2/.gitignore b/nodes/AL2_1/ConfigurationSelection_2/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_1/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_1/ConfigurationSelection_2/node-meta.json b/nodes/AL2_1/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index 1f05fb6..0000000 --- a/nodes/AL2_1/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "69fbe15b-9908-4b1d-a634-9057c63e5e71"} \ No newline at end of file diff --git a/nodes/AL2_1/ForceDecomposition/.gitignore b/nodes/AL2_1/ForceDecomposition/.gitignore deleted file mode 100644 index 9497565..0000000 --- a/nodes/AL2_1/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/vib_force.png -/histogram.png -/trans_force.png -/rot_force.png diff --git a/nodes/AL2_1/ForceDecomposition/node-meta.json b/nodes/AL2_1/ForceDecomposition/node-meta.json deleted file mode 100644 index 223df5c..0000000 --- a/nodes/AL2_1/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "e37556c8-789a-419c-afa8-9e17681cdb4b"} \ No newline at end of file diff --git a/nodes/AL2_1/ForceDecomposition/rot_forces.json b/nodes/AL2_1/ForceDecomposition/rot_forces.json deleted file mode 100644 index 326782f..0000000 --- a/nodes/AL2_1/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03422254637908635, - "mae": 0.012072014757088965, - "max": 3.05012981317311, - "lp4": 0.00011735145439805709, - "rrmse": 0.538501233704427 -} \ No newline at end of file diff --git a/nodes/AL2_1/ForceDecomposition/trans_forces.json b/nodes/AL2_1/ForceDecomposition/trans_forces.json deleted file mode 100644 index 85c503b..0000000 --- a/nodes/AL2_1/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.036801632316872515, - "mae": 0.012962854192756208, - "max": 3.0105600591238915, - "lp4": 0.00011471279445555802, - "rrmse": 0.527514921303496 -} \ No newline at end of file diff --git a/nodes/AL2_1/ForceDecomposition/vib_forces.json b/nodes/AL2_1/ForceDecomposition/vib_forces.json deleted file mode 100644 index dd0bb4e..0000000 --- a/nodes/AL2_1/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.1046031704081876, - "mae": 0.048416555752020765, - "max": 4.320972419418403, - "lp4": 0.0002049211245712352, - "rrmse": 0.1632378622621361 -} \ No newline at end of file diff --git a/nodes/AL2_1/ForceDecomposition/wasserstein_distance.json b/nodes/AL2_1/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index c8008f2..0000000 --- a/nodes/AL2_1/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0015610981950060832, - "rot": 0.010402745551208164, - "trans": 0.011580153618725848 - }, - "trans": { - "vib": 0.002288628712404688, - "rot": 0.010700908848805491, - "trans": 0.02704885153357755 - }, - "rot": { - "vib": 0.0017671286081260193, - "rot": 0.020034108885431418, - "trans": 0.01741329091770072 - }, - "vib": { - "vib": 0.002935816050610763, - "rot": 0.009508346736822257, - "trans": 0.010109651566996598 - } -} \ No newline at end of file diff --git a/nodes/AL2_1/MLModel/.gitignore b/nodes/AL2_1/MLModel/.gitignore deleted file mode 100644 index 0ec5fc3..0000000 --- a/nodes/AL2_1/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/log.csv -/train_atoms.extxyz -/val_atoms.extxyz -/apax_model diff --git a/nodes/AL2_1/MLModel/metrics.json b/nodes/AL2_1/MLModel/metrics.json deleted file mode 100644 index 5e1dbba..0000000 --- a/nodes/AL2_1/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 2.0596089363098145, - "train_energy_mae": 1.1284776515448356, - "train_forces_mae": 0.0403285077487908, - "train_loss": 0.0782068116884379, - "train_stress_mae": 9.666951217779244, - "val_energy_mae": 0.6073299090526073, - "val_forces_mae": 0.0472279209117574, - "val_loss": 0.1527377771251901, - "val_stress_mae": 9.579005181850302 -} \ No newline at end of file diff --git a/nodes/AL2_1/MLModel/node-meta.json b/nodes/AL2_1/MLModel/node-meta.json deleted file mode 100644 index 4dcbb11..0000000 --- a/nodes/AL2_1/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "8e5bebc4-3851-4bce-91db-db59ada0a98d"} \ No newline at end of file diff --git a/nodes/AL2_1/MLModel_1/.gitignore b/nodes/AL2_1/MLModel_1/.gitignore deleted file mode 100644 index 6c91f69..0000000 --- a/nodes/AL2_1/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/val_atoms.extxyz -/log.csv -/apax_model -/train_atoms.extxyz diff --git a/nodes/AL2_1/MLModel_1/metrics.json b/nodes/AL2_1/MLModel_1/metrics.json deleted file mode 100644 index 40fba2b..0000000 --- a/nodes/AL2_1/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 2.0586791038513184, - "train_energy_mae": 1.2532529306698053, - "train_forces_mae": 0.039863807308128, - "train_loss": 0.081781151211843, - "train_stress_mae": 9.913589378353846, - "val_energy_mae": 0.5444517135555061, - "val_forces_mae": 0.0474213022806953, - "val_loss": 0.1598831713896163, - "val_stress_mae": 9.87163260082185 -} \ No newline at end of file diff --git a/nodes/AL2_1/MLModel_1/node-meta.json b/nodes/AL2_1/MLModel_1/node-meta.json deleted file mode 100644 index 75213e3..0000000 --- a/nodes/AL2_1/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "660dd100-3374-4dff-9b2d-944a84d3b421"} \ No newline at end of file diff --git a/nodes/AL2_1/Prediction/.gitignore b/nodes/AL2_1/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL2_1/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL2_1/Prediction/node-meta.json b/nodes/AL2_1/Prediction/node-meta.json deleted file mode 100644 index 4a36eec..0000000 --- a/nodes/AL2_1/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "73b9c583-904e-4d7e-ad45-50786afa89ad"} \ No newline at end of file diff --git a/nodes/AL2_1/PredictionMetrics/.gitignore b/nodes/AL2_1/PredictionMetrics/.gitignore deleted file mode 100644 index 0346494..0000000 --- a/nodes/AL2_1/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/plots -/energy_df.csv -/stress_hydrostatic_df.csv -/forces_df.csv -/stress_deviatoric_df.csv -/stress_df.csv diff --git a/nodes/AL2_1/PredictionMetrics/deviat_stress.json b/nodes/AL2_1/PredictionMetrics/deviat_stress.json deleted file mode 100644 index 6770cde..0000000 --- a/nodes/AL2_1/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0002511809536485402, - "mae": 0.00016840454752702143, - "max": 0.0019062309510920463, - "lp4": 3.1037104152360666e-06, - "rrmse": 0.16679912514294454 -} \ No newline at end of file diff --git a/nodes/AL2_1/PredictionMetrics/energy.json b/nodes/AL2_1/PredictionMetrics/energy.json deleted file mode 100644 index 3794cc3..0000000 --- a/nodes/AL2_1/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 7.200608797046824, - "mae": 2.4496529616773306, - "max": 43.44088212956558, - "lp4": 0.5829197271533512, - "rrmse": 0.7387770970350019 -} \ No newline at end of file diff --git a/nodes/AL2_1/PredictionMetrics/forces.json b/nodes/AL2_1/PredictionMetrics/forces.json deleted file mode 100644 index fdf582f..0000000 --- a/nodes/AL2_1/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.14169402265975334, - "mae": 0.0541133210131047, - "max": 7.632497172857862, - "lp4": 0.00029471367022401143, - "rrmse": 0.18915558905102695 -} \ No newline at end of file diff --git a/nodes/AL2_1/PredictionMetrics/hydro_stress.json b/nodes/AL2_1/PredictionMetrics/hydro_stress.json deleted file mode 100644 index 163c9c8..0000000 --- a/nodes/AL2_1/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0021891721859592884, - "mae": 0.0021283486703800227, - "max": 0.003996926804361282, - "lp4": 8.324727748580842e-05, - "rrmse": 0.3086672827668021 -} \ No newline at end of file diff --git a/nodes/AL2_1/PredictionMetrics/node-meta.json b/nodes/AL2_1/PredictionMetrics/node-meta.json deleted file mode 100644 index 58cd053..0000000 --- a/nodes/AL2_1/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "287f3e6b-9da6-4f06-839c-65af553d8b51"} \ No newline at end of file diff --git a/nodes/AL2_1/PredictionMetrics/stress.json b/nodes/AL2_1/PredictionMetrics/stress.json deleted file mode 100644 index 5e91bca..0000000 --- a/nodes/AL2_1/PredictionMetrics/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 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"4cacc4f3-9bf5-4268-8d1e-3500d78868d1"} \ No newline at end of file diff --git a/nodes/AL2_2/ASEGeoOpt_2/.gitignore b/nodes/AL2_2/ASEGeoOpt_2/.gitignore deleted file mode 100644 index e8c98e8..0000000 --- a/nodes/AL2_2/ASEGeoOpt_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/model_outs -/trajectory.h5 diff --git a/nodes/AL2_2/ASEGeoOpt_2/node-meta.json b/nodes/AL2_2/ASEGeoOpt_2/node-meta.json deleted file mode 100644 index da67528..0000000 --- a/nodes/AL2_2/ASEGeoOpt_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0ee09ad4-bb4d-451e-b416-cff6d53749e2"} \ No newline at end of file diff --git a/nodes/AL2_2/ASEMD/.gitignore b/nodes/AL2_2/ASEMD/.gitignore deleted file mode 100644 index 3ee5f7a..0000000 --- a/nodes/AL2_2/ASEMD/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/model -/trajectory.h5 -/metrics_dict.csv -/velocities_cache.json diff --git a/nodes/AL2_2/ASEMD/node-meta.json b/nodes/AL2_2/ASEMD/node-meta.json deleted file mode 100644 index 50536f1..0000000 --- a/nodes/AL2_2/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "198d003d-b2ac-4503-a48c-18b1109c2a37"} \ No newline at end of file diff --git a/nodes/AL2_2/ASEMD/steps_before_stopping.json b/nodes/AL2_2/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL2_2/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL2_2/ASEMD_checker_list_0/node-meta.json b/nodes/AL2_2/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index c0acd2a..0000000 --- a/nodes/AL2_2/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "453b49cc-7c9c-4412-9867-2cfd5c944c46"} \ No newline at end of file diff --git a/nodes/AL2_2/ASEMD_modifier_0/node-meta.json b/nodes/AL2_2/ASEMD_modifier_0/node-meta.json deleted file mode 100644 index 47a2e6c..0000000 --- a/nodes/AL2_2/ASEMD_modifier_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "f498accc-ecbb-42c0-a097-62f6c118a52b"} \ No newline at end of file diff --git a/nodes/AL2_2/ASEMD_modifier_1/node-meta.json b/nodes/AL2_2/ASEMD_modifier_1/node-meta.json deleted file mode 100644 index 448385c..0000000 --- a/nodes/AL2_2/ASEMD_modifier_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "8711e351-ae95-40a3-8fbb-539a2216772c"} \ No newline at end of file diff --git a/nodes/AL2_2/ASEMD_thermostat/node-meta.json b/nodes/AL2_2/ASEMD_thermostat/node-meta.json deleted file mode 100644 index bf5282d..0000000 --- a/nodes/AL2_2/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1c98236e-059a-4585-971a-09a1b657628a"} \ No newline at end of file diff --git a/nodes/AL2_2/ApaxEnsemble/node-meta.json b/nodes/AL2_2/ApaxEnsemble/node-meta.json deleted file mode 100644 index 4b0fd8b..0000000 --- a/nodes/AL2_2/ApaxEnsemble/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "f1c4140a-75c1-43e6-a5f2-0c415f71b965"} \ No newline at end of file diff --git a/nodes/AL2_2/CP2KSinglePoint_1/.gitignore b/nodes/AL2_2/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL2_2/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL2_2/CP2KSinglePoint_1/node-meta.json b/nodes/AL2_2/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index 7b977a2..0000000 --- a/nodes/AL2_2/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "925b4e6b-617b-472f-bd37-c2c4a2a71e86"} \ No newline at end of file diff --git a/nodes/AL2_2/CP2KSinglePoint_2/.gitignore b/nodes/AL2_2/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL2_2/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL2_2/CP2KSinglePoint_2/node-meta.json b/nodes/AL2_2/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index 2959224..0000000 --- a/nodes/AL2_2/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a64c0584-2a9a-4b04-91d7-724b5c6e1ce5"} \ No newline at end of file diff --git a/nodes/AL2_2/ConfigurationSelection_1/.gitignore b/nodes/AL2_2/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_2/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_2/ConfigurationSelection_1/node-meta.json b/nodes/AL2_2/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index 19c53ce..0000000 --- a/nodes/AL2_2/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0cdd1640-70d5-43bf-b5cc-ddd2e7617269"} \ No newline at end of file diff --git a/nodes/AL2_2/ConfigurationSelection_2/.gitignore b/nodes/AL2_2/ConfigurationSelection_2/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_2/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_2/ConfigurationSelection_2/node-meta.json b/nodes/AL2_2/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index 4892fac..0000000 --- a/nodes/AL2_2/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ffe7e685-3a23-40c4-8e08-cb0431f30f1a"} \ No newline at end of file diff --git a/nodes/AL2_2/ConfigurationSelection_3/.gitignore b/nodes/AL2_2/ConfigurationSelection_3/.gitignore deleted file mode 100644 index 24b0fa7..0000000 --- a/nodes/AL2_2/ConfigurationSelection_3/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selection.png -/selected_configurations.json diff --git a/nodes/AL2_2/ConfigurationSelection_3/node-meta.json b/nodes/AL2_2/ConfigurationSelection_3/node-meta.json deleted file mode 100644 index 57bc674..0000000 --- a/nodes/AL2_2/ConfigurationSelection_3/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "5d257890-8f4a-4ca4-a10e-4d0ff24d276e"} \ No newline at end of file diff --git a/nodes/AL2_2/ConfigurationSelection_4/.gitignore b/nodes/AL2_2/ConfigurationSelection_4/.gitignore deleted file mode 100644 index 83e390d..0000000 --- a/nodes/AL2_2/ConfigurationSelection_4/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selected_configurations.json -/selection.png diff --git a/nodes/AL2_2/ConfigurationSelection_4/node-meta.json b/nodes/AL2_2/ConfigurationSelection_4/node-meta.json deleted file mode 100644 index 4f0cabe..0000000 --- a/nodes/AL2_2/ConfigurationSelection_4/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4b358271-c1c3-401b-b9e4-34b4ad3696ea"} \ No newline at end of file diff --git a/nodes/AL2_2/ConfigurationSelection_5/.gitignore b/nodes/AL2_2/ConfigurationSelection_5/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_2/ConfigurationSelection_5/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_2/ConfigurationSelection_5/node-meta.json b/nodes/AL2_2/ConfigurationSelection_5/node-meta.json deleted file mode 100644 index 29d8718..0000000 --- a/nodes/AL2_2/ConfigurationSelection_5/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0ef913f6-5a17-4e2c-8331-1c8620560354"} \ No newline at end of file diff --git a/nodes/AL2_2/ForceDecomposition/.gitignore b/nodes/AL2_2/ForceDecomposition/.gitignore deleted file mode 100644 index 0db29be..0000000 --- a/nodes/AL2_2/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/trans_force.png -/vib_force.png -/histogram.png -/rot_force.png diff --git a/nodes/AL2_2/ForceDecomposition/node-meta.json b/nodes/AL2_2/ForceDecomposition/node-meta.json deleted file mode 100644 index b17f8c2..0000000 --- a/nodes/AL2_2/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "fc1d9830-761c-43a1-90c0-4d2fb8895dce"} \ No newline at end of file diff --git a/nodes/AL2_2/ForceDecomposition/rot_forces.json b/nodes/AL2_2/ForceDecomposition/rot_forces.json deleted file mode 100644 index ebd5336..0000000 --- a/nodes/AL2_2/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03449583061334051, - "mae": 0.011951480228090873, - "max": 3.0704890578610766, - "lp4": 0.00011789948615733031, - "rrmse": 0.6261866323390849 -} \ No newline at end of file diff --git a/nodes/AL2_2/ForceDecomposition/trans_forces.json b/nodes/AL2_2/ForceDecomposition/trans_forces.json deleted file mode 100644 index afff789..0000000 --- a/nodes/AL2_2/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.037260752906797215, - "mae": 0.01300035132933892, - "max": 3.006482068340946, - "lp4": 0.00011503089750982723, - "rrmse": 0.6639112966357573 -} \ No newline at end of file diff --git a/nodes/AL2_2/ForceDecomposition/vib_forces.json b/nodes/AL2_2/ForceDecomposition/vib_forces.json deleted file mode 100644 index 30f2a1f..0000000 --- a/nodes/AL2_2/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.11235420081843157, - "mae": 0.04657947015105301, - "max": 3.4938529467549615, - "lp4": 0.00020542093358286287, - "rrmse": 0.17266894513298683 -} \ No newline at end of file diff --git a/nodes/AL2_2/ForceDecomposition/wasserstein_distance.json b/nodes/AL2_2/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index f60fc09..0000000 --- a/nodes/AL2_2/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.003210831676925122, - "rot": 0.011821049542769985, - "trans": 0.01948108181580681 - }, - "trans": { - "vib": 0.004412527502557922, - "rot": 0.008457354874168266, - "trans": 0.0294102763576361 - }, - "rot": { - "vib": 0.0024449941978470467, - "rot": 0.019704073528476532, - "trans": 0.025065091970101247 - }, - "vib": { - "vib": 0.007043811804106709, - "rot": 0.010049483605497098, - "trans": 0.013990137164208681 - } -} \ No newline at end of file diff --git a/nodes/AL2_2/MLModel/.gitignore b/nodes/AL2_2/MLModel/.gitignore deleted file mode 100644 index 5fe4245..0000000 --- a/nodes/AL2_2/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/train_atoms.extxyz -/apax_model -/val_atoms.extxyz -/log.csv diff --git a/nodes/AL2_2/MLModel/metrics.json b/nodes/AL2_2/MLModel/metrics.json deleted file mode 100644 index 1a53249..0000000 --- a/nodes/AL2_2/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 2.5129024982452397, - "train_energy_mae": 0.5503394818280185, - "train_forces_mae": 0.0370747197976156, - "train_loss": 0.0640455645766609, - "train_stress_mae": 6.674088985726872, - "val_energy_mae": 0.3757915770432138, - "val_forces_mae": 0.0430250429992231, - "val_loss": 0.1058257986251718, - "val_stress_mae": 6.155952814448989 -} \ No newline at end of file diff --git a/nodes/AL2_2/MLModel/node-meta.json b/nodes/AL2_2/MLModel/node-meta.json deleted file mode 100644 index d9a173a..0000000 --- a/nodes/AL2_2/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "c61350b2-c4cc-472d-8d88-28120654bf92"} \ No newline at end of file diff --git a/nodes/AL2_2/MLModel_1/.gitignore b/nodes/AL2_2/MLModel_1/.gitignore deleted file mode 100644 index 57a9c14..0000000 --- a/nodes/AL2_2/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/val_atoms.extxyz -/log.csv -/train_atoms.extxyz -/apax_model diff --git a/nodes/AL2_2/MLModel_1/metrics.json b/nodes/AL2_2/MLModel_1/metrics.json deleted file mode 100644 index bf8880e..0000000 --- a/nodes/AL2_2/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 2.514034509658813, - "train_energy_mae": 0.5219971609408276, - "train_forces_mae": 0.0370830798916373, - "train_loss": 0.0674162175652145, - "train_stress_mae": 6.73588853222595, - "val_energy_mae": 0.3695923791419345, - "val_forces_mae": 0.0417820135188474, - "val_loss": 0.1039775600807409, - "val_stress_mae": 6.362768737327418 -} \ No newline at end of file diff --git a/nodes/AL2_2/MLModel_1/node-meta.json b/nodes/AL2_2/MLModel_1/node-meta.json deleted file mode 100644 index 0570d19..0000000 --- a/nodes/AL2_2/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "39dae38a-0849-439f-a92b-22b22076964c"} \ No newline at end of file diff --git a/nodes/AL2_2/Prediction/.gitignore b/nodes/AL2_2/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL2_2/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL2_2/Prediction/node-meta.json b/nodes/AL2_2/Prediction/node-meta.json deleted file mode 100644 index 7784816..0000000 --- a/nodes/AL2_2/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "14f77569-f740-4c41-8ddf-5599a9879e31"} \ No newline at end of file diff --git a/nodes/AL2_2/PredictionMetrics/.gitignore b/nodes/AL2_2/PredictionMetrics/.gitignore deleted file mode 100644 index ccc79ea..0000000 --- a/nodes/AL2_2/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/plots -/stress_deviatoric_df.csv -/stress_hydrostatic_df.csv -/energy_df.csv -/forces_df.csv -/stress_df.csv diff --git a/nodes/AL2_2/PredictionMetrics/deviat_stress.json b/nodes/AL2_2/PredictionMetrics/deviat_stress.json deleted file mode 100644 index ea5afdb..0000000 --- a/nodes/AL2_2/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.000293333341291734, - "mae": 0.00016626405721376628, - "max": 0.0030327275686053653, - "lp4": 4.929111839426109e-06, - "rrmse": 0.20033122110175186 -} \ No newline at end of file diff --git a/nodes/AL2_2/PredictionMetrics/energy.json b/nodes/AL2_2/PredictionMetrics/energy.json deleted file mode 100644 index e02ae16..0000000 --- a/nodes/AL2_2/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 16.103801866433454, - "mae": 4.42888323431689, - "max": 83.96466916104691, - "lp4": 1.2243510433808058, - "rrmse": 3.4295147008259312 -} \ No newline at end of file diff --git a/nodes/AL2_2/PredictionMetrics/forces.json b/nodes/AL2_2/PredictionMetrics/forces.json deleted file mode 100644 index 00a7dd3..0000000 --- a/nodes/AL2_2/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.16862083238114559, - "mae": 0.05504310303214443, - "max": 7.695165585866017, - "lp4": 0.00030447007298647184, - "rrmse": 0.22624712204328326 -} \ No newline at end of file diff --git a/nodes/AL2_2/PredictionMetrics/hydro_stress.json b/nodes/AL2_2/PredictionMetrics/hydro_stress.json deleted file mode 100644 index f22fbcf..0000000 --- a/nodes/AL2_2/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.001652347429691799, - "mae": 0.0011948283913711703, - "max": 0.010237277512566728, - "lp4": 0.00012235485434013404, - "rrmse": 0.29220613883673247 -} \ No newline at end of file diff --git a/nodes/AL2_2/PredictionMetrics/node-meta.json b/nodes/AL2_2/PredictionMetrics/node-meta.json deleted file mode 100644 index 9713a52..0000000 --- a/nodes/AL2_2/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "aafe298a-8896-4fe7-95ad-bb4fb63a63e1"} \ No newline at end of file diff --git a/nodes/AL2_2/PredictionMetrics/stress.json b/nodes/AL2_2/PredictionMetrics/stress.json deleted file mode 100644 index ffe77b5..0000000 --- a/nodes/AL2_2/PredictionMetrics/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.00099806235205175, - "mae": 0.0005104129826157075, - "max": 0.011168582268129112, - "lp4": 1.816467036482502e-05, - "rrmse": 0.27734323481354045 -} \ No newline at end of file diff --git a/nodes/AL2_3/ASEGeoOpt_1/.gitignore b/nodes/AL2_3/ASEGeoOpt_1/.gitignore deleted file mode 100644 index 68427bb..0000000 --- a/nodes/AL2_3/ASEGeoOpt_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/trajectory.h5 -/model_outs diff --git a/nodes/AL2_3/ASEGeoOpt_1/node-meta.json b/nodes/AL2_3/ASEGeoOpt_1/node-meta.json deleted file mode 100644 index cecf4b7..0000000 --- a/nodes/AL2_3/ASEGeoOpt_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "586f6b83-4f5e-4c13-84c6-841f75abe0de"} \ No newline at end of file diff --git a/nodes/AL2_3/ASEGeoOpt_1_checker_list_0/node-meta.json b/nodes/AL2_3/ASEGeoOpt_1_checker_list_0/node-meta.json deleted file mode 100644 index 4749392..0000000 --- a/nodes/AL2_3/ASEGeoOpt_1_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "46860727-0701-4b57-9ef6-ad3ad251d34f"} \ No newline at end of file diff --git a/nodes/AL2_3/ASEGeoOpt_2/.gitignore b/nodes/AL2_3/ASEGeoOpt_2/.gitignore deleted file mode 100644 index e8c98e8..0000000 --- a/nodes/AL2_3/ASEGeoOpt_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/model_outs -/trajectory.h5 diff --git a/nodes/AL2_3/ASEGeoOpt_2/node-meta.json b/nodes/AL2_3/ASEGeoOpt_2/node-meta.json deleted file mode 100644 index 179373f..0000000 --- a/nodes/AL2_3/ASEGeoOpt_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "48e9e8d4-1f55-4f2a-b299-dd10022a948b"} \ No newline at end of file diff --git a/nodes/AL2_3/ASEMD/.gitignore b/nodes/AL2_3/ASEMD/.gitignore deleted file mode 100644 index 5615995..0000000 --- a/nodes/AL2_3/ASEMD/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/trajectory.h5 -/model -/metrics_dict.csv -/velocities_cache.json diff --git a/nodes/AL2_3/ASEMD/node-meta.json b/nodes/AL2_3/ASEMD/node-meta.json deleted file mode 100644 index dd5c05f..0000000 --- a/nodes/AL2_3/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "5aeba362-a8a3-4cf6-81ac-6ba4122fca08"} \ No newline at end of file diff --git a/nodes/AL2_3/ASEMD/steps_before_stopping.json b/nodes/AL2_3/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL2_3/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL2_3/ASEMD_checker_list_0/node-meta.json b/nodes/AL2_3/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index 1cffe9b..0000000 --- a/nodes/AL2_3/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "d1b5835b-3e16-4b9b-adb4-faab2a70c82f"} \ No newline at end of file diff --git a/nodes/AL2_3/ASEMD_modifier_0/node-meta.json b/nodes/AL2_3/ASEMD_modifier_0/node-meta.json deleted file mode 100644 index 1e665c6..0000000 --- a/nodes/AL2_3/ASEMD_modifier_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4272cb54-365d-4fee-bee9-54795512e70d"} \ No newline at end of file diff --git a/nodes/AL2_3/ASEMD_modifier_1/node-meta.json b/nodes/AL2_3/ASEMD_modifier_1/node-meta.json deleted file mode 100644 index cd35260..0000000 --- a/nodes/AL2_3/ASEMD_modifier_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "c9c42405-797c-4dee-a392-b717bc915e67"} \ No newline at end of file diff --git a/nodes/AL2_3/ASEMD_thermostat/node-meta.json b/nodes/AL2_3/ASEMD_thermostat/node-meta.json deleted file mode 100644 index f65f156..0000000 --- a/nodes/AL2_3/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "337a1ac8-7e28-4db7-a7b5-360992e549d5"} \ No newline at end of file diff --git a/nodes/AL2_3/ApaxEnsemble/node-meta.json b/nodes/AL2_3/ApaxEnsemble/node-meta.json deleted file mode 100644 index c80f62c..0000000 --- a/nodes/AL2_3/ApaxEnsemble/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "f8f40565-7ff2-4a86-9913-213c8c5cd1b7"} \ No newline at end of file diff --git a/nodes/AL2_3/CP2KSinglePoint_1/.gitignore b/nodes/AL2_3/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/AL2_3/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/AL2_3/CP2KSinglePoint_1/node-meta.json b/nodes/AL2_3/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index a0b1462..0000000 --- a/nodes/AL2_3/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "71631eaf-af5d-4b56-9412-24a93011dc1b"} \ No newline at end of file diff --git a/nodes/AL2_3/CP2KSinglePoint_2/.gitignore b/nodes/AL2_3/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL2_3/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL2_3/CP2KSinglePoint_2/node-meta.json b/nodes/AL2_3/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index 3bbe048..0000000 --- a/nodes/AL2_3/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "638a848c-926a-4866-9dc2-65d6fbfb7a1f"} \ No newline at end of file diff --git a/nodes/AL2_3/ConfigurationSelection_1/.gitignore b/nodes/AL2_3/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_3/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_3/ConfigurationSelection_1/node-meta.json b/nodes/AL2_3/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index 94dc801..0000000 --- a/nodes/AL2_3/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "2e4b9d7b-ea5b-4ac8-8368-555440fd008e"} \ No newline at end of file diff --git a/nodes/AL2_3/ConfigurationSelection_2/.gitignore b/nodes/AL2_3/ConfigurationSelection_2/.gitignore deleted file mode 100644 index 83e390d..0000000 --- a/nodes/AL2_3/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selected_configurations.json -/selection.png diff --git a/nodes/AL2_3/ConfigurationSelection_2/node-meta.json b/nodes/AL2_3/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index 2e5a132..0000000 --- a/nodes/AL2_3/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "82ec28b1-8dc4-43f4-8209-ba2e2505586b"} \ No newline at end of file diff --git a/nodes/AL2_3/ConfigurationSelection_3/.gitignore b/nodes/AL2_3/ConfigurationSelection_3/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_3/ConfigurationSelection_3/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_3/ConfigurationSelection_3/node-meta.json b/nodes/AL2_3/ConfigurationSelection_3/node-meta.json deleted file mode 100644 index 5abe1f0..0000000 --- a/nodes/AL2_3/ConfigurationSelection_3/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1a1eb85f-0afe-432b-9f86-028a07a6d062"} \ No newline at end of file diff --git a/nodes/AL2_3/ForceDecomposition/.gitignore b/nodes/AL2_3/ForceDecomposition/.gitignore deleted file mode 100644 index b5b01a3..0000000 --- a/nodes/AL2_3/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/histogram.png -/vib_force.png -/rot_force.png -/trans_force.png diff --git a/nodes/AL2_3/ForceDecomposition/node-meta.json b/nodes/AL2_3/ForceDecomposition/node-meta.json deleted file mode 100644 index c35e336..0000000 --- a/nodes/AL2_3/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "000af7a9-6cfd-49a3-a747-3773cfc7094f"} \ No newline at end of file diff --git a/nodes/AL2_3/ForceDecomposition/rot_forces.json b/nodes/AL2_3/ForceDecomposition/rot_forces.json deleted file mode 100644 index a93a631..0000000 --- a/nodes/AL2_3/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03507051273267957, - "mae": 0.0124772499981609, - "max": 3.0742113182163187, - "lp4": 0.00011158158454895448, - "rrmse": 0.6272602641614704 -} \ No newline at end of file diff --git a/nodes/AL2_3/ForceDecomposition/trans_forces.json b/nodes/AL2_3/ForceDecomposition/trans_forces.json deleted file mode 100644 index fc4fe17..0000000 --- a/nodes/AL2_3/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.038361039578113966, - "mae": 0.013721561896273674, - "max": 2.9974142604737053, - "lp4": 0.00010853437424626244, - "rrmse": 0.6705917845708911 -} \ No newline at end of file diff --git a/nodes/AL2_3/ForceDecomposition/vib_forces.json b/nodes/AL2_3/ForceDecomposition/vib_forces.json deleted file mode 100644 index 5433554..0000000 --- a/nodes/AL2_3/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.13622481256244667, - "mae": 0.05334604931886934, - "max": 3.4778352667463746, - "lp4": 0.0002225881689588228, - "rrmse": 0.20877897055501657 -} \ No newline at end of file diff --git a/nodes/AL2_3/ForceDecomposition/wasserstein_distance.json b/nodes/AL2_3/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index f4696e5..0000000 --- a/nodes/AL2_3/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0050675754009564845, - "rot": 0.012790321380279242, - "trans": 0.018148049244083517 - }, - "trans": { - "vib": 0.005740314523406559, - "rot": 0.009141252089301628, - "trans": 0.027710537541002306 - }, - "rot": { - "vib": 0.004540594498808193, - "rot": 0.02109275213394631, - "trans": 0.025316791638420294 - }, - "vib": { - "vib": 0.010803238112260891, - "rot": 0.011552120677938125, - "trans": 0.013484937766612238 - } -} \ No newline at end of file diff --git a/nodes/AL2_3/MLModel/.gitignore b/nodes/AL2_3/MLModel/.gitignore deleted file mode 100644 index 4247bac..0000000 --- a/nodes/AL2_3/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/val_atoms.extxyz -/apax_model -/train_atoms.extxyz -/log.csv diff --git a/nodes/AL2_3/MLModel/metrics.json b/nodes/AL2_3/MLModel/metrics.json deleted file mode 100644 index c30471b..0000000 --- a/nodes/AL2_3/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 2.67038631439209, - "train_energy_mae": 0.5936173491715608, - "train_forces_mae": 0.0367753838808362, - "train_loss": 0.060527024876678, - "train_stress_mae": 6.67470201429365, - "val_energy_mae": 0.4472565326849387, - "val_forces_mae": 0.044093545980063, - "val_loss": 0.1081829231475576, - "val_stress_mae": 6.440870447959636 -} \ No newline at end of file diff --git a/nodes/AL2_3/MLModel/node-meta.json b/nodes/AL2_3/MLModel/node-meta.json deleted file mode 100644 index c1e2a38..0000000 --- a/nodes/AL2_3/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "685e0993-b8b0-41c3-856f-9c8f18730e80"} \ No newline at end of file diff --git a/nodes/AL2_3/MLModel_1/.gitignore b/nodes/AL2_3/MLModel_1/.gitignore deleted file mode 100644 index 83e4076..0000000 --- a/nodes/AL2_3/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/apax_model -/train_atoms.extxyz -/log.csv -/val_atoms.extxyz diff --git a/nodes/AL2_3/MLModel_1/metrics.json b/nodes/AL2_3/MLModel_1/metrics.json deleted file mode 100644 index a9d9e04..0000000 --- a/nodes/AL2_3/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 2.6717302799224854, - "train_energy_mae": 0.5725708949739783, - "train_forces_mae": 0.0371125968805244, - "train_loss": 0.0669380375999585, - "train_stress_mae": 6.81759108508198, - "val_energy_mae": 0.427529904816442, - "val_forces_mae": 0.0421018470695159, - "val_loss": 0.1031412530736709, - "val_stress_mae": 6.736566340342998 -} \ No newline at end of file diff --git a/nodes/AL2_3/MLModel_1/node-meta.json b/nodes/AL2_3/MLModel_1/node-meta.json deleted file mode 100644 index ad86dca..0000000 --- a/nodes/AL2_3/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "fa9e0fa3-3b08-486f-a618-c1562fd94174"} \ No newline at end of file diff --git a/nodes/AL2_3/Prediction/.gitignore b/nodes/AL2_3/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL2_3/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL2_3/Prediction/node-meta.json b/nodes/AL2_3/Prediction/node-meta.json deleted file mode 100644 index 8f4ddad..0000000 --- a/nodes/AL2_3/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "2935b86a-ec9f-4baf-acdd-f5f3002a05a0"} \ No newline at end of file diff --git a/nodes/AL2_3/PredictionMetrics/.gitignore b/nodes/AL2_3/PredictionMetrics/.gitignore deleted file mode 100644 index 2c05269..0000000 --- a/nodes/AL2_3/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/forces_df.csv -/stress_df.csv -/stress_deviatoric_df.csv -/stress_hydrostatic_df.csv -/plots -/energy_df.csv diff --git a/nodes/AL2_3/PredictionMetrics/deviat_stress.json b/nodes/AL2_3/PredictionMetrics/deviat_stress.json deleted file mode 100644 index 95eba18..0000000 --- a/nodes/AL2_3/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0003887126506346015, - "mae": 0.00020529018104236305, - "max": 0.0030705864400657175, - "lp4": 5.498455803134693e-06, - "rrmse": 0.25103058898251857 -} \ No newline at end of file diff --git a/nodes/AL2_3/PredictionMetrics/energy.json b/nodes/AL2_3/PredictionMetrics/energy.json deleted file mode 100644 index c65449d..0000000 --- a/nodes/AL2_3/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 17.626799937164567, - "mae": 6.471414426840541, - "max": 59.76787449110998, - "lp4": 1.0739920886943553, - "rrmse": 3.8562866211297844 -} \ No newline at end of file diff --git a/nodes/AL2_3/PredictionMetrics/forces.json b/nodes/AL2_3/PredictionMetrics/forces.json deleted file mode 100644 index cc22e8b..0000000 --- a/nodes/AL2_3/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.2076758709731008, - "mae": 0.06706286974905594, - "max": 7.689757401025766, - "lp4": 0.0003010564244309297, - "rrmse": 0.2807127965841493 -} \ No newline at end of file diff --git a/nodes/AL2_3/PredictionMetrics/hydro_stress.json b/nodes/AL2_3/PredictionMetrics/hydro_stress.json deleted file mode 100644 index 34e3fe1..0000000 --- a/nodes/AL2_3/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0021154949691643598, - "mae": 0.001678444667917701, - "max": 0.009582071598490803, - "lp4": 0.00011729089243629042, - "rrmse": 0.28311353232909003 -} \ No newline at end of file diff --git a/nodes/AL2_3/PredictionMetrics/node-meta.json b/nodes/AL2_3/PredictionMetrics/node-meta.json deleted file mode 100644 index 44eb9ac..0000000 --- a/nodes/AL2_3/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "26ff13f8-6a5d-4ebd-b4c9-1b4f186df441"} \ No newline at end of file diff --git a/nodes/AL2_3/PredictionMetrics/stress.json b/nodes/AL2_3/PredictionMetrics/stress.json deleted file mode 100644 index 2e41a16..0000000 --- a/nodes/AL2_3/PredictionMetrics/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0012817451045156946, - "mae": 0.0006933228221702575, - "max": 0.010640235639165708, - "lp4": 1.7822231864636103e-05, - "rrmse": 0.273657327917373 -} \ No newline at end of file diff --git a/nodes/AL2_4/ASEGeoOpt_1/.gitignore b/nodes/AL2_4/ASEGeoOpt_1/.gitignore deleted file mode 100644 index e8c98e8..0000000 --- a/nodes/AL2_4/ASEGeoOpt_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/model_outs -/trajectory.h5 diff --git a/nodes/AL2_4/ASEGeoOpt_1/node-meta.json b/nodes/AL2_4/ASEGeoOpt_1/node-meta.json deleted file mode 100644 index 72a1beb..0000000 --- a/nodes/AL2_4/ASEGeoOpt_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a64cbf12-d41b-463c-8bce-5479c00eed70"} \ No newline at end of file diff --git a/nodes/AL2_4/ASEGeoOpt_1_checker_list_0/node-meta.json b/nodes/AL2_4/ASEGeoOpt_1_checker_list_0/node-meta.json deleted file mode 100644 index edafb63..0000000 --- a/nodes/AL2_4/ASEGeoOpt_1_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "50d3eea3-3e05-4229-a100-1137da222a6d"} \ No newline at end of file diff --git a/nodes/AL2_4/ASEGeoOpt_2/.gitignore b/nodes/AL2_4/ASEGeoOpt_2/.gitignore deleted file mode 100644 index e8c98e8..0000000 --- a/nodes/AL2_4/ASEGeoOpt_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/model_outs -/trajectory.h5 diff --git a/nodes/AL2_4/ASEGeoOpt_2/node-meta.json b/nodes/AL2_4/ASEGeoOpt_2/node-meta.json deleted file mode 100644 index 1744f52..0000000 --- a/nodes/AL2_4/ASEGeoOpt_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "563ce96f-9246-477c-95c4-fbec4c99038c"} \ No newline at end of file diff --git a/nodes/AL2_4/ASEMD/.gitignore b/nodes/AL2_4/ASEMD/.gitignore deleted file mode 100644 index efcb5ec..0000000 --- a/nodes/AL2_4/ASEMD/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/metrics_dict.csv -/model -/trajectory.h5 -/velocities_cache.json diff --git a/nodes/AL2_4/ASEMD/node-meta.json b/nodes/AL2_4/ASEMD/node-meta.json deleted file mode 100644 index 5577ef6..0000000 --- a/nodes/AL2_4/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "af310c60-a588-49e2-8953-848e8d62e293"} \ No newline at end of file diff --git a/nodes/AL2_4/ASEMD/steps_before_stopping.json b/nodes/AL2_4/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL2_4/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL2_4/ASEMD_checker_list_0/node-meta.json b/nodes/AL2_4/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index 31e004d..0000000 --- a/nodes/AL2_4/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "b4481050-a3a6-4003-97bc-38a152840fa1"} \ No newline at end of file diff --git a/nodes/AL2_4/ASEMD_modifier_0/node-meta.json b/nodes/AL2_4/ASEMD_modifier_0/node-meta.json deleted file mode 100644 index 309c843..0000000 --- a/nodes/AL2_4/ASEMD_modifier_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "36099341-49c7-4c33-839b-2259f40b9fe7"} \ No newline at end of file diff --git a/nodes/AL2_4/ASEMD_modifier_1/node-meta.json b/nodes/AL2_4/ASEMD_modifier_1/node-meta.json deleted file mode 100644 index ef9a638..0000000 --- a/nodes/AL2_4/ASEMD_modifier_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "862d24ef-0a3a-4f20-9bf9-a4196d5b72bd"} \ No newline at end of file diff --git a/nodes/AL2_4/ASEMD_thermostat/node-meta.json b/nodes/AL2_4/ASEMD_thermostat/node-meta.json deleted file mode 100644 index 6a20e27..0000000 --- a/nodes/AL2_4/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "03ed8cda-16ed-4f9f-9200-06d17a96ebb5"} \ No newline at end of file diff --git a/nodes/AL2_4/ApaxEnsemble/node-meta.json b/nodes/AL2_4/ApaxEnsemble/node-meta.json deleted file mode 100644 index 198f0d3..0000000 --- a/nodes/AL2_4/ApaxEnsemble/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "b2b7bf55-50cc-41f2-b787-ed2697bc9e76"} \ No newline at end of file diff --git a/nodes/AL2_4/CP2KSinglePoint_1/.gitignore b/nodes/AL2_4/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL2_4/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL2_4/CP2KSinglePoint_1/node-meta.json b/nodes/AL2_4/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index 5a35d98..0000000 --- a/nodes/AL2_4/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "81a7d957-1163-4e36-a603-99417c3ff6ec"} \ No newline at end of file diff --git a/nodes/AL2_4/CP2KSinglePoint_2/.gitignore b/nodes/AL2_4/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL2_4/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL2_4/CP2KSinglePoint_2/node-meta.json b/nodes/AL2_4/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index 8e44c17..0000000 --- a/nodes/AL2_4/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "865b3f83-fe3c-4070-9532-d28fddd885db"} \ No newline at end of file diff --git a/nodes/AL2_4/ConfigurationSelection_1/.gitignore b/nodes/AL2_4/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_4/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_4/ConfigurationSelection_1/node-meta.json b/nodes/AL2_4/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index 11b3820..0000000 --- a/nodes/AL2_4/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "9799dcc1-0c49-48d9-9c52-d8e813b6dc73"} \ No newline at end of file diff --git a/nodes/AL2_4/ConfigurationSelection_2/.gitignore b/nodes/AL2_4/ConfigurationSelection_2/.gitignore deleted file mode 100644 index 24b0fa7..0000000 --- a/nodes/AL2_4/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selection.png -/selected_configurations.json diff --git a/nodes/AL2_4/ConfigurationSelection_2/node-meta.json b/nodes/AL2_4/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index 91d0701..0000000 --- a/nodes/AL2_4/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1cdb0fe2-11ea-4ed5-a3eb-d3ca3aa64467"} \ No newline at end of file diff --git a/nodes/AL2_4/ConfigurationSelection_3/.gitignore b/nodes/AL2_4/ConfigurationSelection_3/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_4/ConfigurationSelection_3/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_4/ConfigurationSelection_3/node-meta.json b/nodes/AL2_4/ConfigurationSelection_3/node-meta.json deleted file mode 100644 index b1ccdd4..0000000 --- a/nodes/AL2_4/ConfigurationSelection_3/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "230930cd-5718-4497-a769-3e84a20be6ac"} \ No newline at end of file diff --git a/nodes/AL2_4/ForceDecomposition/.gitignore b/nodes/AL2_4/ForceDecomposition/.gitignore deleted file mode 100644 index b374814..0000000 --- a/nodes/AL2_4/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/rot_force.png -/vib_force.png -/trans_force.png -/histogram.png diff --git a/nodes/AL2_4/ForceDecomposition/node-meta.json b/nodes/AL2_4/ForceDecomposition/node-meta.json deleted file mode 100644 index d176dbd..0000000 --- a/nodes/AL2_4/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "3ab2acaf-d454-44ab-89bf-5b1a77799e3c"} \ No newline at end of file diff --git a/nodes/AL2_4/ForceDecomposition/rot_forces.json b/nodes/AL2_4/ForceDecomposition/rot_forces.json deleted file mode 100644 index d04c8aa..0000000 --- a/nodes/AL2_4/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.035244295379144204, - "mae": 0.012808223154351844, - "max": 3.0565704912184333, - "lp4": 0.00010542703072513723, - "rrmse": 0.6253598481031238 -} \ No newline at end of file diff --git a/nodes/AL2_4/ForceDecomposition/trans_forces.json b/nodes/AL2_4/ForceDecomposition/trans_forces.json deleted file mode 100644 index 79ad5a0..0000000 --- a/nodes/AL2_4/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03863604948423017, - "mae": 0.014042433715150949, - "max": 3.0042359373739878, - "lp4": 0.00010307594302474763, - "rrmse": 0.6669365650220149 -} \ No newline at end of file diff --git a/nodes/AL2_4/ForceDecomposition/vib_forces.json b/nodes/AL2_4/ForceDecomposition/vib_forces.json deleted file mode 100644 index 2b18a91..0000000 --- a/nodes/AL2_4/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.1577571776162187, - "mae": 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7b745c5..0000000 --- a/nodes/AL2_4/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/apax_model -/log.csv -/val_atoms.extxyz -/train_atoms.extxyz diff --git a/nodes/AL2_4/MLModel/metrics.json b/nodes/AL2_4/MLModel/metrics.json deleted file mode 100644 index 884a471..0000000 --- a/nodes/AL2_4/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 2.826277732849121, - "train_energy_mae": 0.5941045396846726, - "train_forces_mae": 0.0367602950377041, - "train_loss": 0.0610213359434931, - "train_stress_mae": 6.448074441460164, - "val_energy_mae": 0.4589634046768064, - "val_forces_mae": 0.04361953685826, - "val_loss": 0.10458825866888, - "val_stress_mae": 6.237813442383558 -} \ No newline at end of file diff --git a/nodes/AL2_4/MLModel/node-meta.json b/nodes/AL2_4/MLModel/node-meta.json deleted file mode 100644 index a6d12db..0000000 --- a/nodes/AL2_4/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a0eb9b46-f670-4268-b2f8-6200367de077"} \ No newline at end of file diff --git a/nodes/AL2_4/MLModel_1/.gitignore b/nodes/AL2_4/MLModel_1/.gitignore deleted file mode 100644 index ca55962..0000000 --- a/nodes/AL2_4/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/log.csv -/train_atoms.extxyz -/apax_model -/val_atoms.extxyz diff --git a/nodes/AL2_4/MLModel_1/metrics.json b/nodes/AL2_4/MLModel_1/metrics.json deleted file mode 100644 index e0cf2b6..0000000 --- a/nodes/AL2_4/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 2.807672500610352, - "train_energy_mae": 0.4987513214878668, - "train_forces_mae": 0.0373204285621136, - "train_loss": 0.0639685379698618, - "train_stress_mae": 5.9297570397544135, - "val_energy_mae": 0.3971367324218399, - "val_forces_mae": 0.0435443268973942, - "val_loss": 0.1046650630604838, - "val_stress_mae": 5.7873276177469535 -} \ No newline at end of file diff --git a/nodes/AL2_4/MLModel_1/node-meta.json b/nodes/AL2_4/MLModel_1/node-meta.json deleted file mode 100644 index 1884539..0000000 --- a/nodes/AL2_4/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "6467c0be-4cd3-49bb-ba12-56572a5a5e59"} \ No newline at end of file diff --git a/nodes/AL2_4/Prediction/.gitignore b/nodes/AL2_4/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL2_4/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL2_4/Prediction/node-meta.json b/nodes/AL2_4/Prediction/node-meta.json deleted file mode 100644 index a6da53a..0000000 --- a/nodes/AL2_4/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "56d8830f-5dc9-46ec-b8e3-f29d49a476eb"} \ No newline at end of file diff --git a/nodes/AL2_4/PredictionMetrics/.gitignore b/nodes/AL2_4/PredictionMetrics/.gitignore deleted file mode 100644 index 54c9bad..0000000 --- a/nodes/AL2_4/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/energy_df.csv -/stress_hydrostatic_df.csv -/forces_df.csv -/stress_df.csv -/stress_deviatoric_df.csv -/plots diff --git a/nodes/AL2_4/PredictionMetrics/deviat_stress.json b/nodes/AL2_4/PredictionMetrics/deviat_stress.json deleted file mode 100644 index b4bbaf8..0000000 --- a/nodes/AL2_4/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0004906151344933629, - "mae": 0.00025486943159199886, - "max": 0.003064085220598301, - "lp4": 6.211881456246001e-06, - "rrmse": 0.30304860129630173 -} \ No newline at end of file diff --git a/nodes/AL2_4/PredictionMetrics/energy.json b/nodes/AL2_4/PredictionMetrics/energy.json deleted file mode 100644 index 03c92a2..0000000 --- a/nodes/AL2_4/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 23.523090072652877, - "mae": 10.074760759470289, - "max": 64.81396165250044, - "lp4": 1.2469261291916163, - "rrmse": 5.283126912532894 -} \ No newline at end of file diff --git a/nodes/AL2_4/PredictionMetrics/forces.json b/nodes/AL2_4/PredictionMetrics/forces.json deleted file mode 100644 index a4e8fd3..0000000 --- a/nodes/AL2_4/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.24259556446152147, - "mae": 0.07909677537170103, - "max": 7.671206949101485, - "lp4": 0.0002987142757253049, - "rrmse": 0.3297676148630871 -} \ No newline at end of file diff --git a/nodes/AL2_4/PredictionMetrics/hydro_stress.json b/nodes/AL2_4/PredictionMetrics/hydro_stress.json deleted file mode 100644 index 9676617..0000000 --- a/nodes/AL2_4/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0023870629909457986, - "mae": 0.001613275890394265, - "max": 0.010055164415665983, - "lp4": 0.0001290564114401598, - "rrmse": 0.272306531986782 -} \ No newline at end of file diff --git a/nodes/AL2_4/PredictionMetrics/node-meta.json b/nodes/AL2_4/PredictionMetrics/node-meta.json deleted file mode 100644 index 8dd3c94..0000000 --- a/nodes/AL2_4/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "457b6d2c-ec10-4bae-9759-297322110316"} \ No newline at end of file diff --git a/nodes/AL2_4/PredictionMetrics/stress.json b/nodes/AL2_4/PredictionMetrics/stress.json deleted file mode 100644 index 825112b..0000000 --- a/nodes/AL2_4/PredictionMetrics/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0014628943175915483, - "mae": 0.0007006179490446745, - "max": 0.01097245990506224, - "lp4": 1.9952647164886305e-05, - "rrmse": 0.26507093592239045 -} \ No newline at end of file diff --git a/nodes/AL2_5/ASEGeoOpt_1/.gitignore b/nodes/AL2_5/ASEGeoOpt_1/.gitignore deleted file mode 100644 index 68427bb..0000000 --- a/nodes/AL2_5/ASEGeoOpt_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/trajectory.h5 -/model_outs diff --git a/nodes/AL2_5/ASEGeoOpt_1/node-meta.json b/nodes/AL2_5/ASEGeoOpt_1/node-meta.json deleted file mode 100644 index f4f9ccb..0000000 --- a/nodes/AL2_5/ASEGeoOpt_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "d66b6c63-0033-4f44-a5f1-7a1ed673e036"} \ No newline at end of file diff --git a/nodes/AL2_5/ASEGeoOpt_1_checker_list_0/node-meta.json b/nodes/AL2_5/ASEGeoOpt_1_checker_list_0/node-meta.json deleted file mode 100644 index 142523e..0000000 --- a/nodes/AL2_5/ASEGeoOpt_1_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "af865a1b-09fb-4c7e-a07b-b9eaa282cb97"} \ No newline at end of file diff --git a/nodes/AL2_5/ASEGeoOpt_2/.gitignore b/nodes/AL2_5/ASEGeoOpt_2/.gitignore deleted file mode 100644 index 68427bb..0000000 --- a/nodes/AL2_5/ASEGeoOpt_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/trajectory.h5 -/model_outs diff --git a/nodes/AL2_5/ASEGeoOpt_2/node-meta.json b/nodes/AL2_5/ASEGeoOpt_2/node-meta.json deleted file mode 100644 index 607d3fd..0000000 --- a/nodes/AL2_5/ASEGeoOpt_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0f56d047-8c00-4a7b-b1c8-a6b087863277"} \ No newline at end of file diff --git a/nodes/AL2_5/ASEMD/.gitignore b/nodes/AL2_5/ASEMD/.gitignore deleted file mode 100644 index 4500224..0000000 --- a/nodes/AL2_5/ASEMD/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/model -/velocities_cache.json -/metrics_dict.csv -/trajectory.h5 diff --git a/nodes/AL2_5/ASEMD/node-meta.json b/nodes/AL2_5/ASEMD/node-meta.json deleted file mode 100644 index 9f3be0e..0000000 --- a/nodes/AL2_5/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4e2308f5-7b49-42f1-9a7e-278d4acd29c9"} \ No newline at end of file diff --git a/nodes/AL2_5/ASEMD/steps_before_stopping.json b/nodes/AL2_5/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL2_5/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL2_5/ASEMD_checker_list_0/node-meta.json b/nodes/AL2_5/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index be8ff4c..0000000 --- a/nodes/AL2_5/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "eb0eaee0-f99c-445c-9ca9-cf2acfbcb72f"} \ No newline at end of file diff --git a/nodes/AL2_5/ASEMD_modifier_0/node-meta.json b/nodes/AL2_5/ASEMD_modifier_0/node-meta.json deleted file mode 100644 index 94b1e23..0000000 --- a/nodes/AL2_5/ASEMD_modifier_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "6bfa2719-c5f9-4270-81fe-0fbbcc16a1b2"} \ No newline at end of file diff --git a/nodes/AL2_5/ASEMD_modifier_1/node-meta.json b/nodes/AL2_5/ASEMD_modifier_1/node-meta.json deleted file mode 100644 index 48a4e4a..0000000 --- a/nodes/AL2_5/ASEMD_modifier_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "30a0e995-2a0b-49cd-8931-1377b8cc54a4"} \ No newline at end of file diff --git a/nodes/AL2_5/ASEMD_thermostat/node-meta.json b/nodes/AL2_5/ASEMD_thermostat/node-meta.json deleted file mode 100644 index 8ac5d6c..0000000 --- a/nodes/AL2_5/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "e596a7c5-84b9-4366-8440-448e83bff123"} \ No newline at end of file diff --git a/nodes/AL2_5/ApaxEnsemble/node-meta.json b/nodes/AL2_5/ApaxEnsemble/node-meta.json deleted file mode 100644 index 0719417..0000000 --- a/nodes/AL2_5/ApaxEnsemble/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "9b715f21-b89a-42c4-be79-3e19b672d88b"} \ No newline at end of file diff --git a/nodes/AL2_5/CP2KSinglePoint_1/.gitignore b/nodes/AL2_5/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/AL2_5/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/AL2_5/CP2KSinglePoint_1/node-meta.json b/nodes/AL2_5/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index a43dc2f..0000000 --- a/nodes/AL2_5/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1092805d-748f-45ca-9214-c4510f8750f5"} \ No newline at end of file diff --git a/nodes/AL2_5/CP2KSinglePoint_2/.gitignore b/nodes/AL2_5/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/AL2_5/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ 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a/nodes/AL2_5/ConfigurationSelection_2/.gitignore b/nodes/AL2_5/ConfigurationSelection_2/.gitignore deleted file mode 100644 index 24b0fa7..0000000 --- a/nodes/AL2_5/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selection.png -/selected_configurations.json diff --git a/nodes/AL2_5/ConfigurationSelection_2/node-meta.json b/nodes/AL2_5/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index 44013bf..0000000 --- a/nodes/AL2_5/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "59b5ba81-68b7-4bf5-bab8-6c6d40b1045b"} \ No newline at end of file diff --git a/nodes/AL2_5/ConfigurationSelection_3/.gitignore b/nodes/AL2_5/ConfigurationSelection_3/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_5/ConfigurationSelection_3/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_5/ConfigurationSelection_3/node-meta.json b/nodes/AL2_5/ConfigurationSelection_3/node-meta.json deleted file mode 100644 index bc95428..0000000 --- a/nodes/AL2_5/ConfigurationSelection_3/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "b68b07b0-1864-44b1-b458-e3b2359e48a1"} \ No newline at end of file diff --git a/nodes/AL2_5/ForceDecomposition/.gitignore b/nodes/AL2_5/ForceDecomposition/.gitignore deleted file mode 100644 index e0fd307..0000000 --- a/nodes/AL2_5/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/vib_force.png -/rot_force.png -/trans_force.png -/histogram.png diff --git a/nodes/AL2_5/ForceDecomposition/node-meta.json b/nodes/AL2_5/ForceDecomposition/node-meta.json deleted file mode 100644 index 116fcf6..0000000 --- a/nodes/AL2_5/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "64589ad1-c856-4d0b-aa95-f36f03035c71"} \ No newline at end of file diff --git a/nodes/AL2_5/ForceDecomposition/rot_forces.json b/nodes/AL2_5/ForceDecomposition/rot_forces.json deleted file mode 100644 index d981ebd..0000000 --- a/nodes/AL2_5/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03318619802587486, - "mae": 0.011760235061856904, - "max": 3.0577015341985136, - "lp4": 0.00010012423042685185, - "rrmse": 0.5843929640066411 -} \ No newline at end of file diff --git a/nodes/AL2_5/ForceDecomposition/trans_forces.json b/nodes/AL2_5/ForceDecomposition/trans_forces.json deleted file mode 100644 index ee29d28..0000000 --- a/nodes/AL2_5/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0358799053640151, - "mae": 0.012785490809381007, - "max": 3.0064963027399214, - "lp4": 9.789241556763069e-05, - "rrmse": 0.6137015654477205 -} \ No newline at end of file diff --git a/nodes/AL2_5/ForceDecomposition/vib_forces.json b/nodes/AL2_5/ForceDecomposition/vib_forces.json deleted file mode 100644 index 21ff2bd..0000000 --- a/nodes/AL2_5/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0764466521590767, - "mae": 0.03968529314003531, - "max": 3.4858548005114165, - "lp4": 0.00013197702666170355, - "rrmse": 0.11439330632643552 -} \ No newline at end of file diff --git a/nodes/AL2_5/ForceDecomposition/wasserstein_distance.json b/nodes/AL2_5/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index c35024d..0000000 --- a/nodes/AL2_5/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0013267205741629609, - "rot": 0.010796874894884404, - "trans": 0.015585695140968107 - }, - "trans": { - "vib": 0.0026432145944988404, - "rot": 0.007368470434119074, - "trans": 0.024660217212757515 - }, - "rot": { - "vib": 0.001916320954572808, - "rot": 0.01615434474163193, - "trans": 0.025994283245645643 - }, - "vib": { - "vib": 0.0034810147565820385, - "rot": 0.00861039755318994, - "trans": 0.012766000162340387 - } -} \ No newline at end of file diff --git a/nodes/AL2_5/MLModel/.gitignore b/nodes/AL2_5/MLModel/.gitignore deleted file mode 100644 index a172716..0000000 --- a/nodes/AL2_5/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/apax_model -/val_atoms.extxyz -/log.csv -/train_atoms.extxyz diff --git a/nodes/AL2_5/MLModel/metrics.json b/nodes/AL2_5/MLModel/metrics.json deleted file mode 100644 index b4edaf6..0000000 --- a/nodes/AL2_5/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 2.4806230068206787, - "train_energy_mae": 0.5514424538519052, - "train_forces_mae": 0.0360342263703175, - "train_loss": 0.0598736465522747, - "train_stress_mae": 5.451833301755404, - "val_energy_mae": 0.4762855098594445, - "val_forces_mae": 0.0425843516261246, - "val_loss": 0.1009750279406837, - "val_stress_mae": 5.297633166627583 -} \ No newline at end of file diff --git a/nodes/AL2_5/MLModel/node-meta.json b/nodes/AL2_5/MLModel/node-meta.json deleted file mode 100644 index b77cccd..0000000 --- a/nodes/AL2_5/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "d7c0a8b7-a7b2-41ae-8c41-1abff523995a"} \ No newline at end of file diff --git a/nodes/AL2_5/MLModel_1/.gitignore b/nodes/AL2_5/MLModel_1/.gitignore deleted file mode 100644 index 0579590..0000000 --- a/nodes/AL2_5/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/val_atoms.extxyz -/train_atoms.extxyz -/log.csv -/apax_model diff --git a/nodes/AL2_5/MLModel_1/metrics.json b/nodes/AL2_5/MLModel_1/metrics.json deleted file mode 100644 index 6dc6a6f..0000000 --- a/nodes/AL2_5/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 2.474606275558472, - "train_energy_mae": 0.4995344898736077, - "train_forces_mae": 0.0368448705677388, - "train_loss": 0.063219803504558, - "train_stress_mae": 6.388180536595058, - "val_energy_mae": 0.3930118639165448, - "val_forces_mae": 0.0428542183845864, - "val_loss": 0.1016100471313691, - "val_stress_mae": 6.164980940827469 -} \ No newline at end of file diff --git a/nodes/AL2_5/MLModel_1/node-meta.json b/nodes/AL2_5/MLModel_1/node-meta.json deleted file mode 100644 index 9b4b71c..0000000 --- a/nodes/AL2_5/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "52f55ee9-fd0c-4368-811d-339294e3108d"} \ No newline at end of file diff --git a/nodes/AL2_5/Prediction/.gitignore b/nodes/AL2_5/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL2_5/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL2_5/Prediction/node-meta.json b/nodes/AL2_5/Prediction/node-meta.json deleted file mode 100644 index 7960b78..0000000 --- a/nodes/AL2_5/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "68e4c59c-a58e-43ab-8704-3035a30fffa5"} \ No newline at end of file diff --git a/nodes/AL2_5/PredictionMetrics/.gitignore b/nodes/AL2_5/PredictionMetrics/.gitignore deleted file mode 100644 index 1bb743d..0000000 --- a/nodes/AL2_5/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/plots -/stress_deviatoric_df.csv -/stress_hydrostatic_df.csv -/forces_df.csv -/energy_df.csv -/stress_df.csv diff --git a/nodes/AL2_6/ASEGeoOpt_1/.gitignore b/nodes/AL2_6/ASEGeoOpt_1/.gitignore deleted file mode 100644 index 68427bb..0000000 --- a/nodes/AL2_6/ASEGeoOpt_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/trajectory.h5 -/model_outs diff --git a/nodes/AL2_6/ASEGeoOpt_1/node-meta.json b/nodes/AL2_6/ASEGeoOpt_1/node-meta.json deleted file mode 100644 index d1a1918..0000000 --- a/nodes/AL2_6/ASEGeoOpt_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "aabd0868-ee1d-4b22-af5f-2e8a5d058dd4"} \ No newline at end of file diff --git a/nodes/AL2_6/ASEGeoOpt_1_checker_list_0/node-meta.json b/nodes/AL2_6/ASEGeoOpt_1_checker_list_0/node-meta.json deleted file mode 100644 index cd5a1a3..0000000 --- a/nodes/AL2_6/ASEGeoOpt_1_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0ed7cbb1-0efa-4f89-8e55-f2b2d8252c99"} \ No newline at end of file diff --git a/nodes/AL2_6/ASEGeoOpt_2/.gitignore b/nodes/AL2_6/ASEGeoOpt_2/.gitignore deleted file mode 100644 index e8c98e8..0000000 --- a/nodes/AL2_6/ASEGeoOpt_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/model_outs -/trajectory.h5 diff --git a/nodes/AL2_6/ASEMD/.gitignore b/nodes/AL2_6/ASEMD/.gitignore deleted file mode 100644 index 28ccee8..0000000 --- a/nodes/AL2_6/ASEMD/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/trajectory.h5 -/velocities_cache.json -/metrics_dict.csv -/model diff --git a/nodes/AL2_6/ApaxEnsemble/node-meta.json b/nodes/AL2_6/ApaxEnsemble/node-meta.json deleted file mode 100644 index a7f5ce5..0000000 --- a/nodes/AL2_6/ApaxEnsemble/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "df880d93-4e50-4640-af44-dc252592f9d9"} \ No newline at end of file diff --git a/nodes/AL2_6/CP2KSinglePoint_1/.gitignore b/nodes/AL2_6/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/AL2_6/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/AL2_6/CP2KSinglePoint_2/.gitignore b/nodes/AL2_6/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL2_6/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL2_6/ConfigurationSelection_1/.gitignore b/nodes/AL2_6/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_6/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_6/ConfigurationSelection_2/.gitignore b/nodes/AL2_6/ConfigurationSelection_2/.gitignore deleted file mode 100644 index 24b0fa7..0000000 --- a/nodes/AL2_6/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selection.png -/selected_configurations.json diff --git a/nodes/AL2_6/ConfigurationSelection_3/.gitignore b/nodes/AL2_6/ConfigurationSelection_3/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/AL2_6/ConfigurationSelection_3/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/AL2_6/ForceDecomposition/.gitignore b/nodes/AL2_6/ForceDecomposition/.gitignore deleted file mode 100644 index c85e5a0..0000000 --- a/nodes/AL2_6/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/rot_force.png -/trans_force.png -/vib_force.png -/histogram.png diff --git a/nodes/AL2_6/MLModel/.gitignore b/nodes/AL2_6/MLModel/.gitignore deleted file mode 100644 index d3070a4..0000000 --- a/nodes/AL2_6/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/train_atoms.extxyz -/val_atoms.extxyz -/log.csv -/apax_model diff --git a/nodes/AL2_6/MLModel/metrics.json b/nodes/AL2_6/MLModel/metrics.json deleted file mode 100644 index fb2bf23..0000000 --- a/nodes/AL2_6/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 2.6667964458465576, - "train_energy_mae": 0.5949345154425517, - "train_forces_mae": 0.0357347968234364, - "train_loss": 0.0581732233462216, - "train_stress_mae": 5.512347714892032, - "val_energy_mae": 0.5205867984160432, - "val_forces_mae": 0.0429839338572038, - "val_loss": 0.106047500439169, - "val_stress_mae": 5.451376577196964 -} \ No newline at end of file diff --git a/nodes/AL2_6/MLModel/node-meta.json b/nodes/AL2_6/MLModel/node-meta.json deleted file mode 100644 index a8558ba..0000000 --- a/nodes/AL2_6/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "e63f4ba6-65a1-4ea7-aec9-1678ddcb8e0d"} \ No newline at end of file diff --git a/nodes/AL2_6/MLModel_1/.gitignore b/nodes/AL2_6/MLModel_1/.gitignore deleted file mode 100644 index d3070a4..0000000 --- a/nodes/AL2_6/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/train_atoms.extxyz -/val_atoms.extxyz -/log.csv -/apax_model diff --git a/nodes/AL2_6/MLModel_1/metrics.json b/nodes/AL2_6/MLModel_1/metrics.json deleted file mode 100644 index ddccbb9..0000000 --- a/nodes/AL2_6/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 1958.0, - "epoch_time": 2.6674067974090576, - "train_energy_mae": 0.554592451662202, - "train_forces_mae": 0.0367597780333856, - "train_loss": 0.0635603582828789, - "train_stress_mae": 5.869785167440332, - "val_energy_mae": 0.4683523280471127, - "val_forces_mae": 0.0412728852900536, - "val_loss": 0.0822620763025616, - "val_stress_mae": 5.317317793468823 -} \ No newline at end of file diff --git a/nodes/AL2_6/MLModel_1/node-meta.json b/nodes/AL2_6/MLModel_1/node-meta.json deleted file mode 100644 index 2bb98e9..0000000 --- a/nodes/AL2_6/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "18b4a709-a22f-4750-b03a-b04d3d8c2015"} \ No newline at end of file diff --git a/nodes/AL2_6/Prediction/.gitignore b/nodes/AL2_6/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL2_6/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL2_6/PredictionMetrics/.gitignore b/nodes/AL2_6/PredictionMetrics/.gitignore deleted file mode 100644 index 61c9cc5..0000000 --- a/nodes/AL2_6/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/plots -/stress_df.csv -/energy_df.csv -/stress_hydrostatic_df.csv -/forces_df.csv -/stress_deviatoric_df.csv diff --git a/nodes/AL_0/ASEMD/.gitignore b/nodes/AL_0/ASEMD/.gitignore deleted file mode 100644 index 83e28ec..0000000 --- a/nodes/AL_0/ASEMD/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -/metrics_dict.csv -/trajectory.h5 -/velocity_cache.json -/model -/velocities_cache.json diff --git a/nodes/AL_0/ASEMD/node-meta.json b/nodes/AL_0/ASEMD/node-meta.json deleted file mode 100644 index 9fd13a7..0000000 --- a/nodes/AL_0/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0f20c768-9c48-4294-bcbc-9c48946bca36"} \ No newline at end of file diff --git a/nodes/AL_0/ASEMD/steps_before_stopping.json b/nodes/AL_0/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL_0/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL_0/ASEMD_checker_list_0/node-meta.json b/nodes/AL_0/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index e92ca14..0000000 --- a/nodes/AL_0/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "d8d297a6-ae26-40ea-a95b-9a9a3ec32bfe"} \ No newline at end of file diff --git a/nodes/AL_0/ASEMD_thermostat/node-meta.json b/nodes/AL_0/ASEMD_thermostat/node-meta.json deleted file mode 100644 index 3de9939..0000000 --- a/nodes/AL_0/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "18f84341-29cc-4c0c-be5b-d1ac7c18c03b"} \ No newline at end of file diff --git a/nodes/AL_0/BoxScale/.gitignore b/nodes/AL_0/BoxScale/.gitignore deleted file mode 100644 index 23dc9c4..0000000 --- a/nodes/AL_0/BoxScale/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/energy.png -/model -/energies.csv -/atoms.h5 diff --git a/nodes/AL_0/BoxScale/node-meta.json b/nodes/AL_0/BoxScale/node-meta.json deleted file mode 100644 index b550114..0000000 --- a/nodes/AL_0/BoxScale/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ec53143a-0466-4aab-96ed-938c49d9e37a"} \ No newline at end of file diff --git a/nodes/AL_0/BoxScale_mapping/node-meta.json b/nodes/AL_0/BoxScale_mapping/node-meta.json deleted file mode 100644 index 0730f1f..0000000 --- a/nodes/AL_0/BoxScale_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "91045dd0-c50a-493d-a8dc-aa2735ec4b24"} \ No newline at end of file diff --git a/nodes/AL_0/CP2KSinglePoint_1/.gitignore b/nodes/AL_0/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL_0/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL_0/CP2KSinglePoint_1/node-meta.json b/nodes/AL_0/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index 12a09b6..0000000 --- a/nodes/AL_0/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "276a20d5-5c2e-4117-87ff-8b6c0bccd431"} \ No newline at end of file diff --git a/nodes/AL_0/CP2KSinglePoint_2/.gitignore b/nodes/AL_0/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/AL_0/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/AL_0/CP2KSinglePoint_2/node-meta.json b/nodes/AL_0/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index 43ea764..0000000 --- a/nodes/AL_0/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "8b5657b7-7660-4693-ac2b-70c312c870d7"} \ No newline at end of file diff --git a/nodes/AL_0/ConfigurationSelection_1/.gitignore b/nodes/AL_0/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 1595e2c..0000000 --- a/nodes/AL_0/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -/selected_configurations.json -/_hash.json -/selection.png diff --git a/nodes/AL_0/ConfigurationSelection_1/node-meta.json b/nodes/AL_0/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index c7ee033..0000000 --- a/nodes/AL_0/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "41f01bad-6935-42a7-bd20-813540995bd7"} \ No newline at end of file diff --git a/nodes/AL_0/ConfigurationSelection_2/.gitignore b/nodes/AL_0/ConfigurationSelection_2/.gitignore deleted file mode 100644 index 87d0078..0000000 --- a/nodes/AL_0/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/_hash.json -/selected_configurations.json diff --git a/nodes/AL_0/ConfigurationSelection_2/node-meta.json b/nodes/AL_0/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index 60ae382..0000000 --- a/nodes/AL_0/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "577f0d88-54bf-4476-a273-24ecc1bd3dac"} \ No newline at end of file diff --git a/nodes/AL_0/EnergyUncertaintyHistogram/.gitignore b/nodes/AL_0/EnergyUncertaintyHistogram/.gitignore deleted file mode 100644 index f559976..0000000 --- a/nodes/AL_0/EnergyUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/labels_df.csv -/plots diff --git a/nodes/AL_0/EnergyUncertaintyHistogram/metrics.json b/nodes/AL_0/EnergyUncertaintyHistogram/metrics.json deleted file mode 100644 index a66b416..0000000 --- a/nodes/AL_0/EnergyUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 1.6182622354349607, - "std": 0.12439575677965789, - "max": 2.006470895721577 -} \ No newline at end of file diff --git a/nodes/AL_0/EnergyUncertaintyHistogram/node-meta.json b/nodes/AL_0/EnergyUncertaintyHistogram/node-meta.json deleted file mode 100644 index aad4e8d..0000000 --- a/nodes/AL_0/EnergyUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "46209846-bdbb-48b7-9b5f-6d95816db21e"} \ No newline at end of file diff --git a/nodes/AL_0/EnsembleModel/.gitignore b/nodes/AL_0/EnsembleModel/.gitignore deleted file mode 100644 index 2b65eed..0000000 --- a/nodes/AL_0/EnsembleModel/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/uuid.json diff --git a/nodes/AL_0/EnsembleModel/node-meta.json b/nodes/AL_0/EnsembleModel/node-meta.json deleted file mode 100644 index d962e8d..0000000 --- a/nodes/AL_0/EnsembleModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "01a73dd6-5862-42b3-a1c2-7de9a564c0a4"} \ No newline at end of file diff --git a/nodes/AL_0/ForceDecomposition/.gitignore b/nodes/AL_0/ForceDecomposition/.gitignore deleted file mode 100644 index f4d0ced..0000000 --- a/nodes/AL_0/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/vib_force.png -/histogram.png -/rot_force.png -/trans_force.png diff --git a/nodes/AL_0/ForceDecomposition/node-meta.json b/nodes/AL_0/ForceDecomposition/node-meta.json deleted file mode 100644 index d939669..0000000 --- a/nodes/AL_0/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "2e43584e-6ae7-43f4-90fd-075b00f7f57e"} \ No newline at end of file diff --git a/nodes/AL_0/ForceDecomposition/rot_forces.json b/nodes/AL_0/ForceDecomposition/rot_forces.json deleted file mode 100644 index 6e0a53d..0000000 --- a/nodes/AL_0/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.027522375828144565, - "mae": 0.012514763089121889, - "max": 0.658062835332704, - "lp4": 0.00012508281756371155, - "rrmse": 0.33189857721364235 -} \ No newline at end of file diff --git a/nodes/AL_0/ForceDecomposition/trans_forces.json b/nodes/AL_0/ForceDecomposition/trans_forces.json deleted file mode 100644 index 115102f..0000000 --- a/nodes/AL_0/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.026194821195585326, - "mae": 0.01150424409286772, - "max": 0.3923487465471178, - "lp4": 0.00010018616072558903, - "rrmse": 0.2892239852309528 -} \ No newline at end of file diff --git a/nodes/AL_0/ForceDecomposition/vib_forces.json b/nodes/AL_0/ForceDecomposition/vib_forces.json deleted file mode 100644 index 1843537..0000000 --- a/nodes/AL_0/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.15097799388237196, - "mae": 0.0808988621211704, - "max": 4.09317501542667, - "lp4": 0.0007369136559678597, - "rrmse": 0.5560602950455409 -} \ No newline at end of file diff --git a/nodes/AL_0/ForceDecomposition/wasserstein_distance.json b/nodes/AL_0/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index b71cd63..0000000 --- a/nodes/AL_0/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.013226466107637997, - "rot": 0.012747354329759653, - "trans": 0.006781990568395344 - }, - "trans": { - "vib": 0.0101333881508731, - "rot": 0.009020485034608212, - "trans": 0.017612105224179782 - }, - "rot": { - "vib": 0.004898943635519484, - "rot": 0.02788707861928187, - "trans": 0.015258891410618137 - }, - "vib": { - "vib": 0.022616681786657676, - "rot": 0.013094787422304986, - "trans": 0.009522739253046263 - } -} \ No newline at end of file diff --git a/nodes/AL_0/ForcesUncertaintyHistogram/.gitignore b/nodes/AL_0/ForcesUncertaintyHistogram/.gitignore deleted file mode 100644 index d6c23fa..0000000 --- a/nodes/AL_0/ForcesUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/plots -/labels_df.csv diff --git a/nodes/AL_0/ForcesUncertaintyHistogram/metrics.json b/nodes/AL_0/ForcesUncertaintyHistogram/metrics.json deleted file mode 100644 index 2580025..0000000 --- a/nodes/AL_0/ForcesUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 0.09675203936534094, - "std": 0.055329660236202005, - "max": 0.4204316685931683 -} \ No newline at end of file diff --git a/nodes/AL_0/ForcesUncertaintyHistogram/node-meta.json b/nodes/AL_0/ForcesUncertaintyHistogram/node-meta.json deleted file mode 100644 index 715f8a6..0000000 --- a/nodes/AL_0/ForcesUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "650a938c-23bb-4197-b795-595df1e4da44"} \ No newline at end of file diff --git a/nodes/AL_0/MLModel/.gitignore b/nodes/AL_0/MLModel/.gitignore deleted file mode 100644 index 0ec5fc3..0000000 --- a/nodes/AL_0/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/log.csv -/train_atoms.extxyz -/val_atoms.extxyz -/apax_model diff --git a/nodes/AL_0/MLModel/metrics.json b/nodes/AL_0/MLModel/metrics.json deleted file mode 100644 index 2f6c9dc..0000000 --- a/nodes/AL_0/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 1023.0, - "epoch_time": 0.0707335472106933, - "train_energy_mae": 3.7430152876364446, - "train_forces_mae": 0.0720188937476431, - "train_forces_mse": 0.0138163300054756, - "train_loss": 0.1666177633212471, - "val_energy_mae": 2.193696120761888, - "val_forces_mae": 0.0848791312932911, - "val_forces_mse": 0.0254763150393076, - "val_loss": 0.3057708706985865 -} \ No newline at end of file diff --git a/nodes/AL_0/MLModel/node-meta.json b/nodes/AL_0/MLModel/node-meta.json deleted file mode 100644 index d00f94e..0000000 --- a/nodes/AL_0/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "e9e55da7-1385-4cfa-a33e-35c4fd6a3ba3"} \ No newline at end of file diff --git a/nodes/AL_0/MLModel_1/.gitignore b/nodes/AL_0/MLModel_1/.gitignore deleted file mode 100644 index d3070a4..0000000 --- a/nodes/AL_0/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/train_atoms.extxyz -/val_atoms.extxyz -/log.csv -/apax_model diff --git a/nodes/AL_0/MLModel_1/metrics.json b/nodes/AL_0/MLModel_1/metrics.json deleted file mode 100644 index 46131c6..0000000 --- a/nodes/AL_0/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 1023.0, - "epoch_time": 0.0714473724365234, - "train_energy_mae": 3.703774213651741, - "train_forces_mae": 0.0804154210912965, - "train_forces_mse": 0.016861561135944, - "train_loss": 0.2030689272986577, - "val_energy_mae": 2.022408885340701, - "val_forces_mae": 0.0866228748491278, - "val_forces_mse": 0.0244822658370535, - "val_loss": 0.2938329113921054 -} \ No newline at end of file diff --git a/nodes/AL_0/MLModel_1/node-meta.json b/nodes/AL_0/MLModel_1/node-meta.json deleted file mode 100644 index 863d9e2..0000000 --- a/nodes/AL_0/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "d756fd7d-2bac-4f36-b502-e164835bdb9e"} \ No newline at end of file diff --git a/nodes/AL_0/Prediction/.gitignore b/nodes/AL_0/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL_0/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL_0/Prediction/node-meta.json b/nodes/AL_0/Prediction/node-meta.json deleted file mode 100644 index 9050893..0000000 --- a/nodes/AL_0/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "58c667a3-d631-419a-add2-fe11630c1cf1"} \ No newline at end of file diff --git a/nodes/AL_0/PredictionMetrics/.gitignore b/nodes/AL_0/PredictionMetrics/.gitignore deleted file mode 100644 index 854c228..0000000 --- a/nodes/AL_0/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/forces_df.csv -/stress_df.csv -/plots -/stress_deviatoric_df.csv -/stress_hydrostatic_df.csv -/energy_df.csv diff --git a/nodes/AL_0/PredictionMetrics/deviat_stress.json b/nodes/AL_0/PredictionMetrics/deviat_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_0/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_0/PredictionMetrics/energy.json b/nodes/AL_0/PredictionMetrics/energy.json deleted file mode 100644 index 470aa03..0000000 --- a/nodes/AL_0/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 2.11297558614862, - "mae": 1.5586559781160758, - "max": 4.875427110273449, - "lp4": 0.3007547823327148, - "rrmse": 0.12220358154258663 -} \ No newline at end of file diff --git a/nodes/AL_0/PredictionMetrics/forces.json b/nodes/AL_0/PredictionMetrics/forces.json deleted file mode 100644 index d865e7e..0000000 --- a/nodes/AL_0/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.17771568280258934, - "mae": 0.09167266924786123, - "max": 3.4268358272144024, - "lp4": 0.0006409451670290734, - "rrmse": 0.4481091211423218 -} \ No newline at end of file diff --git a/nodes/AL_0/PredictionMetrics/hydro_stress.json b/nodes/AL_0/PredictionMetrics/hydro_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_0/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_0/PredictionMetrics/node-meta.json b/nodes/AL_0/PredictionMetrics/node-meta.json deleted file mode 100644 index 7b8d275..0000000 --- a/nodes/AL_0/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a6a0f590-dcb3-4eeb-9413-f9c8d2c43cd6"} \ No newline at end of file diff --git a/nodes/AL_0/PredictionMetrics/stress.json b/nodes/AL_0/PredictionMetrics/stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_0/PredictionMetrics/stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_1/ASEMD/.gitignore b/nodes/AL_1/ASEMD/.gitignore deleted file mode 100644 index a6ca49b..0000000 --- a/nodes/AL_1/ASEMD/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -/velocity_cache.json -/trajectory.h5 -/model -/metrics_dict.csv -/velocities_cache.json diff --git a/nodes/AL_1/ASEMD/node-meta.json b/nodes/AL_1/ASEMD/node-meta.json deleted file mode 100644 index f5069d3..0000000 --- a/nodes/AL_1/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "da734494-8410-44cc-a40f-6e5da5e5099f"} \ No newline at end of file diff --git a/nodes/AL_1/ASEMD/steps_before_stopping.json b/nodes/AL_1/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL_1/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL_1/ASEMD_checker_list_0/node-meta.json b/nodes/AL_1/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index c5090ff..0000000 --- a/nodes/AL_1/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "8ee658e8-d163-4ebb-b4f5-c6dfc8a9bf58"} \ No newline at end of file diff --git a/nodes/AL_1/ASEMD_thermostat/node-meta.json b/nodes/AL_1/ASEMD_thermostat/node-meta.json deleted file mode 100644 index 2698073..0000000 --- a/nodes/AL_1/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "94d833df-39da-4784-9bc7-f7e1041c2ae9"} \ No newline at end of file diff --git a/nodes/AL_1/BoxScale/.gitignore b/nodes/AL_1/BoxScale/.gitignore deleted file mode 100644 index 8a36288..0000000 --- a/nodes/AL_1/BoxScale/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/atoms.h5 -/energy.png -/energies.csv -/model diff --git a/nodes/AL_1/BoxScale/node-meta.json b/nodes/AL_1/BoxScale/node-meta.json deleted file mode 100644 index b23cc94..0000000 --- a/nodes/AL_1/BoxScale/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "bef76f06-2470-401b-a136-6152bc565601"} \ No newline at end of file diff --git a/nodes/AL_1/BoxScale_mapping/node-meta.json b/nodes/AL_1/BoxScale_mapping/node-meta.json deleted file mode 100644 index db6140b..0000000 --- a/nodes/AL_1/BoxScale_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "f5a163f0-4216-4e03-ade6-1789df36c7a0"} \ No newline at end of file diff --git a/nodes/AL_1/CP2KSinglePoint_1/.gitignore b/nodes/AL_1/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/AL_1/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/AL_1/CP2KSinglePoint_1/node-meta.json b/nodes/AL_1/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index 791d219..0000000 --- a/nodes/AL_1/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "cf555d3e-1863-41e7-8723-666a0985963e"} \ No newline at end of file diff --git a/nodes/AL_1/CP2KSinglePoint_2/.gitignore b/nodes/AL_1/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL_1/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL_1/CP2KSinglePoint_2/node-meta.json b/nodes/AL_1/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index c780132..0000000 --- a/nodes/AL_1/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "671ee41c-cef2-42dd-b8fc-07747011cc03"} \ No newline at end of file diff --git a/nodes/AL_1/ConfigurationSelection_1/.gitignore b/nodes/AL_1/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 2057970..0000000 --- a/nodes/AL_1/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -/selection.png -/_hash.json -/selected_configurations.json diff --git a/nodes/AL_1/ConfigurationSelection_1/node-meta.json b/nodes/AL_1/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index 18e7e4f..0000000 --- a/nodes/AL_1/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "68703096-9f93-4cd3-9924-bc3a1a26c530"} \ No newline at end of file diff --git a/nodes/AL_1/ConfigurationSelection_2/.gitignore b/nodes/AL_1/ConfigurationSelection_2/.gitignore deleted file mode 100644 index abbc22f..0000000 --- a/nodes/AL_1/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selected_configurations.json -/_hash.json diff --git a/nodes/AL_1/ConfigurationSelection_2/node-meta.json b/nodes/AL_1/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index e4b858b..0000000 --- a/nodes/AL_1/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "6e7b5feb-90b2-4911-8bd4-cabfec9a5dfc"} \ No newline at end of file diff --git a/nodes/AL_1/EnergyUncertaintyHistogram/.gitignore b/nodes/AL_1/EnergyUncertaintyHistogram/.gitignore deleted file mode 100644 index d6c23fa..0000000 --- a/nodes/AL_1/EnergyUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/plots -/labels_df.csv diff --git a/nodes/AL_1/EnergyUncertaintyHistogram/metrics.json b/nodes/AL_1/EnergyUncertaintyHistogram/metrics.json deleted file mode 100644 index 8b16643..0000000 --- a/nodes/AL_1/EnergyUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 0.7094483657240787, - "std": 0.143720572607184, - "max": 1.1899752640638326 -} \ No newline at end of file diff --git a/nodes/AL_1/EnergyUncertaintyHistogram/node-meta.json b/nodes/AL_1/EnergyUncertaintyHistogram/node-meta.json deleted file mode 100644 index 9d1ef6a..0000000 --- a/nodes/AL_1/EnergyUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "8447c8dc-03e0-4950-b43a-490e6a588de8"} \ No newline at end of file diff --git a/nodes/AL_1/EnsembleModel/.gitignore b/nodes/AL_1/EnsembleModel/.gitignore deleted file mode 100644 index 2b65eed..0000000 --- a/nodes/AL_1/EnsembleModel/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/uuid.json diff --git a/nodes/AL_1/EnsembleModel/node-meta.json b/nodes/AL_1/EnsembleModel/node-meta.json deleted file mode 100644 index d0344a3..0000000 --- a/nodes/AL_1/EnsembleModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "3a40c3f1-38df-4c13-8614-58dcbcf1f153"} \ No newline at end of file diff --git a/nodes/AL_1/ForceDecomposition/.gitignore b/nodes/AL_1/ForceDecomposition/.gitignore deleted file mode 100644 index 623a7c4..0000000 --- a/nodes/AL_1/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/trans_force.png -/vib_force.png -/rot_force.png -/histogram.png diff --git a/nodes/AL_1/ForceDecomposition/node-meta.json b/nodes/AL_1/ForceDecomposition/node-meta.json deleted file mode 100644 index 0b470c8..0000000 --- a/nodes/AL_1/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "97fb566f-3676-4078-85e8-2ef0f4a71f0e"} \ No newline at end of file diff --git a/nodes/AL_1/ForceDecomposition/rot_forces.json b/nodes/AL_1/ForceDecomposition/rot_forces.json deleted file mode 100644 index 0491cad..0000000 --- a/nodes/AL_1/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.027144518815792704, - "mae": 0.012116804318372967, - "max": 0.7897602512461848, - "lp4": 0.00011421227943382258, - "rrmse": 0.3522315109406189 -} \ No newline at end of file diff --git a/nodes/AL_1/ForceDecomposition/trans_forces.json b/nodes/AL_1/ForceDecomposition/trans_forces.json deleted file mode 100644 index d04e258..0000000 --- a/nodes/AL_1/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.02697474832171006, - "mae": 0.011751580377115005, - "max": 0.4042936798833479, - "lp4": 8.800997686113285e-05, - "rrmse": 0.32167065007706186 -} \ No newline at end of file diff --git a/nodes/AL_1/ForceDecomposition/vib_forces.json b/nodes/AL_1/ForceDecomposition/vib_forces.json deleted file mode 100644 index 5c8212f..0000000 --- a/nodes/AL_1/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.14996330689265025, - "mae": 0.07983122081405711, - "max": 4.197042128208202, - "lp4": 0.0006150941183771638, - "rrmse": 0.3200792845609369 -} \ No newline at end of file diff --git a/nodes/AL_1/ForceDecomposition/wasserstein_distance.json b/nodes/AL_1/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index 981306b..0000000 --- a/nodes/AL_1/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0019301616469258153, - "rot": 0.010423251054168109, - "trans": 0.008217139131885768 - }, - "trans": { - "vib": 0.0022047247125163306, - "rot": 0.006402509678699356, - "trans": 0.014724665560223983 - }, - "rot": { - "vib": 0.0023661907871016887, - "rot": 0.019671385272131636, - "trans": 0.012815689937590132 - }, - "vib": { - "vib": 0.005212235464218447, - "rot": 0.012639528270583037, - "trans": 0.007836120506968318 - } -} \ No newline at end of file diff --git a/nodes/AL_1/ForcesUncertaintyHistogram/.gitignore b/nodes/AL_1/ForcesUncertaintyHistogram/.gitignore deleted file mode 100644 index f559976..0000000 --- a/nodes/AL_1/ForcesUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/labels_df.csv -/plots diff --git a/nodes/AL_1/ForcesUncertaintyHistogram/metrics.json b/nodes/AL_1/ForcesUncertaintyHistogram/metrics.json deleted file mode 100644 index 4c45f56..0000000 --- a/nodes/AL_1/ForcesUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 0.07989045198243162, - "std": 0.04179488309574604, - "max": 0.6301517553231368 -} \ No newline at end of file diff --git a/nodes/AL_1/ForcesUncertaintyHistogram/node-meta.json b/nodes/AL_1/ForcesUncertaintyHistogram/node-meta.json deleted file mode 100644 index ed9f901..0000000 --- a/nodes/AL_1/ForcesUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "86af0ec8-832d-42b4-bb74-ea7ca6d281c3"} \ No newline at end of file diff --git a/nodes/AL_1/MLModel/.gitignore b/nodes/AL_1/MLModel/.gitignore deleted file mode 100644 index ca55962..0000000 --- a/nodes/AL_1/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/log.csv -/train_atoms.extxyz -/apax_model -/val_atoms.extxyz diff --git a/nodes/AL_1/MLModel/metrics.json b/nodes/AL_1/MLModel/metrics.json deleted file mode 100644 index 74edc6f..0000000 --- a/nodes/AL_1/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 1023.0, - "epoch_time": 0.0821390151977539, - "train_energy_mae": 2.04850554591947, - "train_forces_mae": 0.072821388119226, - "train_forces_mse": 0.0137201209539844, - "train_loss": 0.164715602065184, - "val_energy_mae": 1.7156629088040063, - "val_forces_mae": 0.0834846347875463, - "val_forces_mse": 0.0243678433790338, - "val_loss": 0.2924432817142157 -} \ No newline at end of file diff --git a/nodes/AL_1/MLModel/node-meta.json b/nodes/AL_1/MLModel/node-meta.json deleted file mode 100644 index ceafee6..0000000 --- a/nodes/AL_1/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "80121521-0183-42ee-ab1c-5f3f1455129d"} \ No newline at end of file diff --git a/nodes/AL_1/MLModel_1/.gitignore b/nodes/AL_1/MLModel_1/.gitignore deleted file mode 100644 index 710d260..0000000 --- a/nodes/AL_1/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/val_atoms.extxyz -/apax_model -/log.csv -/train_atoms.extxyz diff --git a/nodes/AL_1/MLModel_1/metrics.json b/nodes/AL_1/MLModel_1/metrics.json deleted file mode 100644 index 33380be..0000000 --- a/nodes/AL_1/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 1023.0, - "epoch_time": 0.0855953693389892, - "train_energy_mae": 4.4301769161756965, - "train_forces_mae": 0.075779374625749, - "train_forces_mse": 0.0143938035016073, - "train_loss": 0.1739706823456829, - "val_energy_mae": 1.503135441293853, - "val_forces_mae": 0.0768963222418042, - "val_forces_mse": 0.0168698669414758, - "val_loss": 0.2024557935368411 -} \ No newline at end of file diff --git a/nodes/AL_1/MLModel_1/node-meta.json b/nodes/AL_1/MLModel_1/node-meta.json deleted file mode 100644 index e136c3c..0000000 --- a/nodes/AL_1/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a472a628-6ac1-4902-a1ad-212a41ef93ac"} \ No newline at end of file diff --git a/nodes/AL_1/Prediction/.gitignore b/nodes/AL_1/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL_1/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL_1/Prediction/node-meta.json b/nodes/AL_1/Prediction/node-meta.json deleted file mode 100644 index 5452a6e..0000000 --- a/nodes/AL_1/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "39228bf0-98ac-48b6-a984-15bc2a34cc24"} \ No newline at end of file diff --git a/nodes/AL_1/PredictionMetrics/.gitignore b/nodes/AL_1/PredictionMetrics/.gitignore deleted file mode 100644 index 8cb604b..0000000 --- a/nodes/AL_1/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/energy_df.csv -/forces_df.csv -/plots -/stress_deviatoric_df.csv -/stress_hydrostatic_df.csv -/stress_df.csv diff --git a/nodes/AL_1/PredictionMetrics/deviat_stress.json b/nodes/AL_1/PredictionMetrics/deviat_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_1/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_1/PredictionMetrics/energy.json b/nodes/AL_1/PredictionMetrics/energy.json deleted file mode 100644 index 956e865..0000000 --- a/nodes/AL_1/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 1.4204133193859036, - "mae": 0.93504186883074, - "max": 4.315892659680685, - "lp4": 0.199585275349342, - "rrmse": 0.0916644046782502 -} \ No newline at end of file diff --git a/nodes/AL_1/PredictionMetrics/forces.json b/nodes/AL_1/PredictionMetrics/forces.json deleted file mode 100644 index 3f543e1..0000000 --- a/nodes/AL_1/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.16492055948521947, - "mae": 0.08464421300256318, - "max": 3.325854938063351, - "lp4": 0.0005224035928747247, - "rrmse": 0.24595386641541023 -} \ No newline at end of file diff --git a/nodes/AL_1/PredictionMetrics/hydro_stress.json b/nodes/AL_1/PredictionMetrics/hydro_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_1/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_1/PredictionMetrics/node-meta.json b/nodes/AL_1/PredictionMetrics/node-meta.json deleted file mode 100644 index a369d92..0000000 --- a/nodes/AL_1/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "705fbc18-e563-4e5f-9931-8c5f7ca1eb04"} \ No newline at end of file diff --git a/nodes/AL_1/PredictionMetrics/stress.json b/nodes/AL_1/PredictionMetrics/stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_1/PredictionMetrics/stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_2/ASEMD/.gitignore b/nodes/AL_2/ASEMD/.gitignore deleted file mode 100644 index d4ce65a..0000000 --- a/nodes/AL_2/ASEMD/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -/metrics_dict.csv -/model -/velocity_cache.json -/trajectory.h5 -/velocities_cache.json diff --git a/nodes/AL_2/ASEMD/node-meta.json b/nodes/AL_2/ASEMD/node-meta.json deleted file mode 100644 index 2603a79..0000000 --- a/nodes/AL_2/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "6ca7b80b-b0da-4a8e-8223-ffaca927b04f"} \ No newline at end of file diff --git a/nodes/AL_2/ASEMD/steps_before_stopping.json b/nodes/AL_2/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL_2/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL_2/ASEMD_checker_list_0/node-meta.json b/nodes/AL_2/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index 4ee625f..0000000 --- a/nodes/AL_2/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "fa564aa1-4645-4259-bf0f-93ab4f8278df"} \ No newline at end of file diff --git a/nodes/AL_2/ASEMD_thermostat/node-meta.json b/nodes/AL_2/ASEMD_thermostat/node-meta.json deleted file mode 100644 index c848d1e..0000000 --- a/nodes/AL_2/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "28c1653d-5b00-4ad5-8631-1aefd626803a"} \ No newline at end of file diff --git a/nodes/AL_2/BoxScale/.gitignore b/nodes/AL_2/BoxScale/.gitignore deleted file mode 100644 index 80cf9a5..0000000 --- a/nodes/AL_2/BoxScale/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/energies.csv -/model -/energy.png -/atoms.h5 diff --git a/nodes/AL_2/BoxScale/node-meta.json b/nodes/AL_2/BoxScale/node-meta.json deleted file mode 100644 index a60b63f..0000000 --- a/nodes/AL_2/BoxScale/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "9fa7016e-c3ec-4141-bf92-517b2e129b89"} \ No newline at end of file diff --git a/nodes/AL_2/BoxScale_mapping/node-meta.json b/nodes/AL_2/BoxScale_mapping/node-meta.json deleted file mode 100644 index 9c2d9f4..0000000 --- a/nodes/AL_2/BoxScale_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "edccbe4e-c7bb-44c0-861d-8556e8990a62"} \ No newline at end of file diff --git a/nodes/AL_2/CP2KSinglePoint_1/.gitignore b/nodes/AL_2/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL_2/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL_2/CP2KSinglePoint_1/node-meta.json b/nodes/AL_2/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index 96ad59a..0000000 --- a/nodes/AL_2/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "632f0777-3a08-4d45-9a33-73c38d8f6b1d"} \ No newline at end of file diff --git a/nodes/AL_2/CP2KSinglePoint_2/.gitignore b/nodes/AL_2/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/AL_2/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/AL_2/CP2KSinglePoint_2/node-meta.json b/nodes/AL_2/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index 21c440e..0000000 --- a/nodes/AL_2/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "62eedf07-1e31-49cb-adb7-5befb418c546"} \ No newline at end of file diff --git a/nodes/AL_2/ConfigurationSelection_1/.gitignore b/nodes/AL_2/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 1595e2c..0000000 --- a/nodes/AL_2/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -/selected_configurations.json -/_hash.json -/selection.png diff --git a/nodes/AL_2/ConfigurationSelection_1/node-meta.json b/nodes/AL_2/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index b321415..0000000 --- a/nodes/AL_2/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "8eb86f1e-8678-41d3-ae2d-742e6c3a7508"} \ No newline at end of file diff --git a/nodes/AL_2/ConfigurationSelection_2/.gitignore b/nodes/AL_2/ConfigurationSelection_2/.gitignore deleted file mode 100644 index 87d0078..0000000 --- a/nodes/AL_2/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/_hash.json -/selected_configurations.json diff --git a/nodes/AL_2/ConfigurationSelection_2/node-meta.json b/nodes/AL_2/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index 15bd936..0000000 --- a/nodes/AL_2/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "dc95f603-79cb-439d-9c01-7043cbad11df"} \ No newline at end of file diff --git a/nodes/AL_2/EnergyUncertaintyHistogram/.gitignore b/nodes/AL_2/EnergyUncertaintyHistogram/.gitignore deleted file mode 100644 index d6c23fa..0000000 --- a/nodes/AL_2/EnergyUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/plots -/labels_df.csv diff --git a/nodes/AL_2/EnergyUncertaintyHistogram/metrics.json b/nodes/AL_2/EnergyUncertaintyHistogram/metrics.json deleted file mode 100644 index c43978e..0000000 --- a/nodes/AL_2/EnergyUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 0.2557378907769534, - "std": 0.11147910345530795, - "max": 0.6291517403515172 -} \ No newline at end of file diff --git a/nodes/AL_2/EnergyUncertaintyHistogram/node-meta.json b/nodes/AL_2/EnergyUncertaintyHistogram/node-meta.json deleted file mode 100644 index 52226d1..0000000 --- a/nodes/AL_2/EnergyUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "32c947f4-8da4-4178-86de-652527d6bd37"} \ No newline at end of file diff --git a/nodes/AL_2/EnsembleModel/.gitignore b/nodes/AL_2/EnsembleModel/.gitignore deleted file mode 100644 index 2b65eed..0000000 --- a/nodes/AL_2/EnsembleModel/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/uuid.json diff --git a/nodes/AL_2/EnsembleModel/node-meta.json b/nodes/AL_2/EnsembleModel/node-meta.json deleted file mode 100644 index 02bea26..0000000 --- a/nodes/AL_2/EnsembleModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "7ca76680-b3f2-44ee-8a8a-1db554991455"} \ No newline at end of file diff --git a/nodes/AL_2/ForceDecomposition/.gitignore b/nodes/AL_2/ForceDecomposition/.gitignore deleted file mode 100644 index 847ce0d..0000000 --- a/nodes/AL_2/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/trans_force.png -/rot_force.png -/histogram.png -/vib_force.png diff --git a/nodes/AL_2/ForceDecomposition/node-meta.json b/nodes/AL_2/ForceDecomposition/node-meta.json deleted file mode 100644 index 7306202..0000000 --- a/nodes/AL_2/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "36364cf4-a03c-4ea8-9768-32389b821706"} \ No newline at end of file diff --git a/nodes/AL_2/ForceDecomposition/rot_forces.json b/nodes/AL_2/ForceDecomposition/rot_forces.json deleted file mode 100644 index 52c4079..0000000 --- a/nodes/AL_2/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.026052852884955013, - "mae": 0.011648549666432298, - "max": 0.6215626618144998, - "lp4": 8.625097670248107e-05, - "rrmse": 0.36102054694839447 -} \ No newline at end of file diff --git a/nodes/AL_2/ForceDecomposition/trans_forces.json b/nodes/AL_2/ForceDecomposition/trans_forces.json deleted file mode 100644 index efb1ada..0000000 --- a/nodes/AL_2/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.026553510260565523, - "mae": 0.011437701907068163, - "max": 0.3888074796709104, - "lp4": 7.651106856601932e-05, - "rrmse": 0.33915967683431486 -} \ No newline at end of file diff --git a/nodes/AL_2/ForceDecomposition/vib_forces.json b/nodes/AL_2/ForceDecomposition/vib_forces.json deleted file mode 100644 index 78f1b77..0000000 --- a/nodes/AL_2/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.1375933107142128, - "mae": 0.0728542587211465, - "max": 4.306414916581037, - "lp4": 0.0005105674074895567, - "rrmse": 0.260903954041474 -} \ No newline at end of file diff --git a/nodes/AL_2/ForceDecomposition/wasserstein_distance.json b/nodes/AL_2/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index fcc94f2..0000000 --- a/nodes/AL_2/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0020468673080712117, - "rot": 0.009531171008991552, - "trans": 0.010379856755501082 - }, - "trans": { - "vib": 0.002266701598335365, - "rot": 0.006239734008901925, - "trans": 0.01867633919023173 - }, - "rot": { - "vib": 0.0023001181454190855, - "rot": 0.018513444426436806, - "trans": 0.01379680133138212 - }, - "vib": { - "vib": 0.004167648931098439, - "rot": 0.013021878503676199, - "trans": 0.008929897906825423 - } -} \ No newline at end of file diff --git a/nodes/AL_2/ForcesUncertaintyHistogram/.gitignore b/nodes/AL_2/ForcesUncertaintyHistogram/.gitignore deleted file mode 100644 index d6c23fa..0000000 --- a/nodes/AL_2/ForcesUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/plots -/labels_df.csv diff --git a/nodes/AL_2/ForcesUncertaintyHistogram/metrics.json b/nodes/AL_2/ForcesUncertaintyHistogram/metrics.json deleted file mode 100644 index 377f6d8..0000000 --- a/nodes/AL_2/ForcesUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 0.052625462214972316, - "std": 0.03193045804696151, - "max": 0.4338558446222519 -} \ No newline at end of file diff --git a/nodes/AL_2/ForcesUncertaintyHistogram/node-meta.json b/nodes/AL_2/ForcesUncertaintyHistogram/node-meta.json deleted file mode 100644 index 17394c8..0000000 --- a/nodes/AL_2/ForcesUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0d68248c-11ff-486c-8f47-12a9a24a6aae"} \ No newline at end of file diff --git a/nodes/AL_2/MLModel/.gitignore b/nodes/AL_2/MLModel/.gitignore deleted file mode 100644 index 5fc95c3..0000000 --- a/nodes/AL_2/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/log.csv -/val_atoms.extxyz -/apax_model -/train_atoms.extxyz diff --git a/nodes/AL_2/MLModel/metrics.json b/nodes/AL_2/MLModel/metrics.json deleted file mode 100644 index b26b658..0000000 --- a/nodes/AL_2/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 1023.0, - "epoch_time": 0.0894265174865722, - "train_energy_mae": 2.819870859469908, - "train_forces_mae": 0.0701625305864689, - "train_forces_mse": 0.0135523745408232, - "train_loss": 0.1632161572200682, - "val_energy_mae": 1.5780920144901758, - "val_forces_mae": 0.0773283509516411, - "val_forces_mse": 0.0214422338648838, - "val_loss": 0.2573311486462832 -} \ No newline at end of file diff --git a/nodes/AL_2/MLModel/node-meta.json b/nodes/AL_2/MLModel/node-meta.json deleted file mode 100644 index 6f71624..0000000 --- a/nodes/AL_2/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "079de340-601e-4275-902d-e984811f4726"} \ No newline at end of file diff --git a/nodes/AL_2/MLModel_1/.gitignore b/nodes/AL_2/MLModel_1/.gitignore deleted file mode 100644 index 4247bac..0000000 --- a/nodes/AL_2/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/val_atoms.extxyz -/apax_model -/train_atoms.extxyz -/log.csv diff --git a/nodes/AL_2/MLModel_1/metrics.json b/nodes/AL_2/MLModel_1/metrics.json deleted file mode 100644 index 81825fb..0000000 --- a/nodes/AL_2/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 1023.0, - "epoch_time": 0.090268850326538, - "train_energy_mae": 2.659556239981127, - "train_forces_mae": 0.0732699336599439, - "train_forces_mse": 0.0145678721332785, - "train_loss": 0.1753269554734572, - "val_energy_mae": 1.4127415208258751, - "val_forces_mae": 0.0758229440809999, - "val_forces_mse": 0.0201566712533029, - "val_loss": 0.2418975053822367 -} \ No newline at end of file diff --git a/nodes/AL_2/MLModel_1/node-meta.json b/nodes/AL_2/MLModel_1/node-meta.json deleted file mode 100644 index 8ce1560..0000000 --- a/nodes/AL_2/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "2e6e99c0-edae-456d-bf3f-b570d7d5a965"} \ No newline at end of file diff --git a/nodes/AL_2/Prediction/.gitignore b/nodes/AL_2/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL_2/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL_2/Prediction/node-meta.json b/nodes/AL_2/Prediction/node-meta.json deleted file mode 100644 index e1bb07a..0000000 --- a/nodes/AL_2/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "de5639ff-d8d1-49f6-9a1b-00fd5c7ecef2"} \ No newline at end of file diff --git a/nodes/AL_2/PredictionMetrics/.gitignore b/nodes/AL_2/PredictionMetrics/.gitignore deleted file mode 100644 index 71eed92..0000000 --- a/nodes/AL_2/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/energy_df.csv -/plots -/stress_deviatoric_df.csv -/forces_df.csv -/stress_hydrostatic_df.csv -/stress_df.csv diff --git a/nodes/AL_2/PredictionMetrics/deviat_stress.json b/nodes/AL_2/PredictionMetrics/deviat_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_2/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_2/PredictionMetrics/energy.json b/nodes/AL_2/PredictionMetrics/energy.json deleted file mode 100644 index 85c72ad..0000000 --- a/nodes/AL_2/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 2.057201565092725, - "mae": 1.8740227526308444, - "max": 4.603531459433725, - "lp4": 0.19071799541172682, - "rrmse": 0.14332523346177298 -} \ No newline at end of file diff --git a/nodes/AL_2/PredictionMetrics/forces.json b/nodes/AL_2/PredictionMetrics/forces.json deleted file mode 100644 index 6a2aa7b..0000000 --- a/nodes/AL_2/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.14977314323146967, - "mae": 0.07716770790113886, - "max": 3.2973027085412836, - "lp4": 0.0004213010332032106, - "rrmse": 0.20936115379123432 -} \ No newline at end of file diff --git a/nodes/AL_2/PredictionMetrics/hydro_stress.json b/nodes/AL_2/PredictionMetrics/hydro_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_2/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_2/PredictionMetrics/node-meta.json b/nodes/AL_2/PredictionMetrics/node-meta.json deleted file mode 100644 index 19cb5f5..0000000 --- a/nodes/AL_2/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "38d340c5-2b37-41be-b38b-9db0d02807cb"} \ No newline at end of file diff --git a/nodes/AL_2/PredictionMetrics/stress.json b/nodes/AL_2/PredictionMetrics/stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_2/PredictionMetrics/stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_3/ASEMD/.gitignore b/nodes/AL_3/ASEMD/.gitignore deleted file mode 100644 index d4ce65a..0000000 --- a/nodes/AL_3/ASEMD/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -/metrics_dict.csv -/model -/velocity_cache.json -/trajectory.h5 -/velocities_cache.json diff --git a/nodes/AL_3/ASEMD/node-meta.json b/nodes/AL_3/ASEMD/node-meta.json deleted file mode 100644 index e1660d2..0000000 --- a/nodes/AL_3/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "dff7e43f-a285-4449-ab9d-ccedc9a5f06c"} \ No newline at end of file diff --git a/nodes/AL_3/ASEMD/steps_before_stopping.json b/nodes/AL_3/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL_3/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL_3/ASEMD_checker_list_0/node-meta.json b/nodes/AL_3/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index 13cff0a..0000000 --- a/nodes/AL_3/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ff5b136a-b671-4a8f-baef-28f9c36f3898"} \ No newline at end of file diff --git a/nodes/AL_3/ASEMD_thermostat/node-meta.json b/nodes/AL_3/ASEMD_thermostat/node-meta.json deleted file mode 100644 index 20e74f3..0000000 --- a/nodes/AL_3/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "24a332f4-019f-4e2d-ac7f-5b721afe2da9"} \ No newline at end of file diff --git a/nodes/AL_3/BoxScale/.gitignore b/nodes/AL_3/BoxScale/.gitignore deleted file mode 100644 index b81550d..0000000 --- a/nodes/AL_3/BoxScale/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/energies.csv -/atoms.h5 -/model -/energy.png diff --git a/nodes/AL_3/BoxScale/node-meta.json b/nodes/AL_3/BoxScale/node-meta.json deleted file mode 100644 index f26002b..0000000 --- a/nodes/AL_3/BoxScale/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "7128312d-b569-4e17-b564-52731deb54f6"} \ No newline at end of file diff --git a/nodes/AL_3/BoxScale_mapping/node-meta.json b/nodes/AL_3/BoxScale_mapping/node-meta.json deleted file mode 100644 index f0473ad..0000000 --- a/nodes/AL_3/BoxScale_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "03918f0f-f515-4b26-91e8-66afcdfff10c"} \ No newline at end of file diff --git a/nodes/AL_3/CP2KSinglePoint_1/.gitignore b/nodes/AL_3/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL_3/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL_3/CP2KSinglePoint_1/node-meta.json b/nodes/AL_3/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index c9915e6..0000000 --- a/nodes/AL_3/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ea319d96-e247-4408-a443-e15bd2845706"} \ No newline at end of file diff --git a/nodes/AL_3/CP2KSinglePoint_2/.gitignore b/nodes/AL_3/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/AL_3/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/AL_3/CP2KSinglePoint_2/node-meta.json b/nodes/AL_3/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index 70981c0..0000000 --- a/nodes/AL_3/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4391bd91-c0c2-42bf-a42a-dcaf5d07f35a"} \ No newline at end of file diff --git a/nodes/AL_3/ConfigurationSelection_1/.gitignore b/nodes/AL_3/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 7ee86c9..0000000 --- a/nodes/AL_3/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -/_hash.json -/selection.png -/selected_configurations.json diff --git a/nodes/AL_3/ConfigurationSelection_1/node-meta.json b/nodes/AL_3/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index c0ef1a0..0000000 --- a/nodes/AL_3/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "94940fa0-f06a-42f3-baa8-1c488b9412ae"} \ No newline at end of file diff --git a/nodes/AL_3/ConfigurationSelection_2/.gitignore b/nodes/AL_3/ConfigurationSelection_2/.gitignore deleted file mode 100644 index abbc22f..0000000 --- a/nodes/AL_3/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selected_configurations.json -/_hash.json diff --git a/nodes/AL_3/ConfigurationSelection_2/node-meta.json b/nodes/AL_3/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index ab51abc..0000000 --- a/nodes/AL_3/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "96d2e6f3-8bd2-403e-bd8c-3382ef88b9c5"} \ No newline at end of file diff --git a/nodes/AL_3/EnergyUncertaintyHistogram/.gitignore b/nodes/AL_3/EnergyUncertaintyHistogram/.gitignore deleted file mode 100644 index d6c23fa..0000000 --- a/nodes/AL_3/EnergyUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/plots -/labels_df.csv diff --git a/nodes/AL_3/EnergyUncertaintyHistogram/metrics.json b/nodes/AL_3/EnergyUncertaintyHistogram/metrics.json deleted file mode 100644 index 807758e..0000000 --- a/nodes/AL_3/EnergyUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 1.314805420241384, - "std": 0.09607371216526549, - "max": 1.675977554066776 -} \ No newline at end of file diff --git a/nodes/AL_3/EnergyUncertaintyHistogram/node-meta.json b/nodes/AL_3/EnergyUncertaintyHistogram/node-meta.json deleted file mode 100644 index 31fab41..0000000 --- a/nodes/AL_3/EnergyUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "f3e8f188-aace-4ad6-8623-9475cfbab65d"} \ No newline at end of file diff --git a/nodes/AL_3/EnsembleModel/.gitignore b/nodes/AL_3/EnsembleModel/.gitignore deleted file mode 100644 index 2b65eed..0000000 --- a/nodes/AL_3/EnsembleModel/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/uuid.json diff --git a/nodes/AL_3/EnsembleModel/node-meta.json b/nodes/AL_3/EnsembleModel/node-meta.json deleted file mode 100644 index 0d9afd2..0000000 --- a/nodes/AL_3/EnsembleModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "28460e8a-ce9f-48cb-a1c8-0ea03e07a76e"} \ No newline at end of file diff --git a/nodes/AL_3/ForceDecomposition/.gitignore b/nodes/AL_3/ForceDecomposition/.gitignore deleted file mode 100644 index b374814..0000000 --- a/nodes/AL_3/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/rot_force.png -/vib_force.png -/trans_force.png -/histogram.png diff --git a/nodes/AL_3/ForceDecomposition/node-meta.json b/nodes/AL_3/ForceDecomposition/node-meta.json deleted file mode 100644 index 9951008..0000000 --- a/nodes/AL_3/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4634df34-edb4-4633-ab1f-1cc2daf0b534"} \ No newline at end of file diff --git a/nodes/AL_3/ForceDecomposition/rot_forces.json b/nodes/AL_3/ForceDecomposition/rot_forces.json deleted file mode 100644 index d43b3af..0000000 --- a/nodes/AL_3/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.02558907735522768, - "mae": 0.011495312757945882, - "max": 0.6178996769917464, - "lp4": 7.303479565992607e-05, - "rrmse": 0.37433533620319037 -} \ No newline at end of file diff --git a/nodes/AL_3/ForceDecomposition/trans_forces.json b/nodes/AL_3/ForceDecomposition/trans_forces.json deleted file mode 100644 index 6ecfce2..0000000 --- a/nodes/AL_3/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.026920352372228774, - "mae": 0.011528086407666742, - "max": 0.41812338782916003, - "lp4": 6.966616509733676e-05, - "rrmse": 0.3634641222602836 -} \ No newline at end of file diff --git a/nodes/AL_3/ForceDecomposition/vib_forces.json b/nodes/AL_3/ForceDecomposition/vib_forces.json deleted file mode 100644 index e31d6a5..0000000 --- a/nodes/AL_3/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.13089038385723548, - "mae": 0.06878281482232836, - "max": 4.373986185835693, - "lp4": 0.0004550219058644793, - "rrmse": 0.23064528292291772 -} \ No newline at end of file diff --git a/nodes/AL_3/ForceDecomposition/wasserstein_distance.json b/nodes/AL_3/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index d6e0d86..0000000 --- a/nodes/AL_3/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0016659910163271268, - "rot": 0.009537878377752294, - "trans": 0.012276955541640423 - }, - "trans": { - "vib": 0.002186390858701634, - "rot": 0.0076737101475936485, - "trans": 0.021135961939918683 - }, - "rot": { - "vib": 0.002038944383311541, - "rot": 0.025086979228710476, - "trans": 0.013333596669463403 - }, - "vib": { - "vib": 0.004150066155394523, - "rot": 0.014120415621852664, - "trans": 0.009743979972384865 - } -} \ No newline at end of file diff --git a/nodes/AL_3/ForcesUncertaintyHistogram/.gitignore b/nodes/AL_3/ForcesUncertaintyHistogram/.gitignore deleted file mode 100644 index d6c23fa..0000000 --- a/nodes/AL_3/ForcesUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/plots -/labels_df.csv diff --git a/nodes/AL_3/ForcesUncertaintyHistogram/metrics.json b/nodes/AL_3/ForcesUncertaintyHistogram/metrics.json deleted file mode 100644 index 3b6dc9c..0000000 --- a/nodes/AL_3/ForcesUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 0.04354980775388248, - "std": 0.02602656023774846, - "max": 0.4156526247154401 -} \ No newline at end of file diff --git a/nodes/AL_3/ForcesUncertaintyHistogram/node-meta.json b/nodes/AL_3/ForcesUncertaintyHistogram/node-meta.json deleted file mode 100644 index 6e78d38..0000000 --- a/nodes/AL_3/ForcesUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "186b179c-5e2e-4fff-a13c-9d41a77f519f"} \ No newline at end of file diff --git a/nodes/AL_3/MLModel/.gitignore b/nodes/AL_3/MLModel/.gitignore deleted file mode 100644 index 427b9ae..0000000 --- a/nodes/AL_3/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/log.csv -/apax_model -/val_atoms.extxyz -/train_atoms.extxyz diff --git a/nodes/AL_3/MLModel/metrics.json b/nodes/AL_3/MLModel/metrics.json deleted file mode 100644 index 22c4abe..0000000 --- a/nodes/AL_3/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 1023.0, - "epoch_time": 0.1025149822235107, - "train_energy_mae": 1.4900280566635566, - "train_forces_mae": 0.0655517492832764, - "train_forces_mse": 0.0119797374552819, - "train_loss": 0.1438104284726896, - "val_energy_mae": 1.3861838853506925, - "val_forces_mae": 0.0752921265889885, - "val_forces_mse": 0.0213048387496214, - "val_loss": 0.2556778099929728 -} \ No newline at end of file diff --git a/nodes/AL_3/MLModel/node-meta.json b/nodes/AL_3/MLModel/node-meta.json deleted file mode 100644 index 8ca773b..0000000 --- a/nodes/AL_3/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ec1e27f0-40e5-47ef-a060-2c89c9c2ec67"} \ No newline at end of file diff --git a/nodes/AL_3/MLModel_1/.gitignore b/nodes/AL_3/MLModel_1/.gitignore deleted file mode 100644 index 6c91f69..0000000 --- a/nodes/AL_3/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/val_atoms.extxyz -/log.csv -/apax_model -/train_atoms.extxyz diff --git a/nodes/AL_3/MLModel_1/metrics.json b/nodes/AL_3/MLModel_1/metrics.json deleted file mode 100644 index 95f4faa..0000000 --- a/nodes/AL_3/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 1023.0, - "epoch_time": 0.1024456024169921, - "train_energy_mae": 1.7110362905372836, - "train_forces_mae": 0.0674083612327643, - "train_forces_mse": 0.0128588989156724, - "train_loss": 0.1543822580360022, - "val_energy_mae": 1.0173963227804053, - "val_forces_mae": 0.0632468492221977, - "val_forces_mse": 0.011717804099058, - "val_loss": 0.1406217632707252 -} \ No newline at end of file diff --git a/nodes/AL_3/MLModel_1/node-meta.json b/nodes/AL_3/MLModel_1/node-meta.json deleted file mode 100644 index 96d2ae6..0000000 --- a/nodes/AL_3/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "815e0ca3-bf57-4c23-aeb6-7f1f42ee43c2"} \ No newline at end of file diff --git a/nodes/AL_3/Prediction/.gitignore b/nodes/AL_3/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL_3/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL_3/Prediction/node-meta.json b/nodes/AL_3/Prediction/node-meta.json deleted file mode 100644 index b591b13..0000000 --- a/nodes/AL_3/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "514ce256-4b7c-4b65-884f-a15970d59fbf"} \ No newline at end of file diff --git a/nodes/AL_3/PredictionMetrics/.gitignore b/nodes/AL_3/PredictionMetrics/.gitignore deleted file mode 100644 index b2d0ee4..0000000 --- a/nodes/AL_3/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_hydrostatic_df.csv -/stress_df.csv -/energy_df.csv -/forces_df.csv -/stress_deviatoric_df.csv -/plots diff --git a/nodes/AL_3/PredictionMetrics/deviat_stress.json b/nodes/AL_3/PredictionMetrics/deviat_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_3/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_3/PredictionMetrics/energy.json b/nodes/AL_3/PredictionMetrics/energy.json deleted file mode 100644 index 5690672..0000000 --- a/nodes/AL_3/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 2.888461736558234, - "mae": 2.7689664850647593, - "max": 5.73519181204756, - "lp4": 0.2218649669090013, - "rrmse": 0.2145092980249198 -} \ No newline at end of file diff --git a/nodes/AL_3/PredictionMetrics/forces.json b/nodes/AL_3/PredictionMetrics/forces.json deleted file mode 100644 index 3e9a5b1..0000000 --- a/nodes/AL_3/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.14395866397519091, - "mae": 0.07342717846016568, - "max": 3.5135323457788203, - "lp4": 0.000379485864200254, - "rrmse": 0.19514621809294797 -} \ No newline at end of file diff --git a/nodes/AL_3/PredictionMetrics/hydro_stress.json b/nodes/AL_3/PredictionMetrics/hydro_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_3/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_3/PredictionMetrics/node-meta.json b/nodes/AL_3/PredictionMetrics/node-meta.json deleted file mode 100644 index 329d329..0000000 --- a/nodes/AL_3/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "cf6d3267-ed0e-408b-8f78-e725431e6fcf"} \ No newline at end of file diff --git a/nodes/AL_3/PredictionMetrics/stress.json b/nodes/AL_3/PredictionMetrics/stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_3/PredictionMetrics/stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_4/ASEMD/.gitignore b/nodes/AL_4/ASEMD/.gitignore deleted file mode 100644 index 9b2ecab..0000000 --- a/nodes/AL_4/ASEMD/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -/velocity_cache.json -/trajectory.h5 -/metrics_dict.csv -/model -/velocities_cache.json diff --git a/nodes/AL_4/ASEMD/node-meta.json b/nodes/AL_4/ASEMD/node-meta.json deleted file mode 100644 index 5953a73..0000000 --- a/nodes/AL_4/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "241c18df-c54b-4d88-816c-1982f4e6f0c5"} \ No newline at end of file diff --git a/nodes/AL_4/ASEMD/steps_before_stopping.json b/nodes/AL_4/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL_4/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL_4/ASEMD_checker_list_0/node-meta.json b/nodes/AL_4/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index ed509ba..0000000 --- a/nodes/AL_4/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "b051e221-a844-47b0-8b82-6ad6e154483b"} \ No newline at end of file diff --git a/nodes/AL_4/ASEMD_thermostat/node-meta.json b/nodes/AL_4/ASEMD_thermostat/node-meta.json deleted file mode 100644 index 7a77c79..0000000 --- a/nodes/AL_4/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0f71dfb1-6b72-48ee-984a-26e815f38272"} \ No newline at end of file diff --git a/nodes/AL_4/BoxScale/.gitignore b/nodes/AL_4/BoxScale/.gitignore deleted file mode 100644 index 3a694dd..0000000 --- a/nodes/AL_4/BoxScale/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/atoms.h5 -/model -/energies.csv -/energy.png diff --git a/nodes/AL_4/BoxScale/node-meta.json b/nodes/AL_4/BoxScale/node-meta.json deleted file mode 100644 index 4b9ed5e..0000000 --- a/nodes/AL_4/BoxScale/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4a90cbd0-7416-4df1-9fea-02b29d83129c"} \ No newline at end of file diff --git a/nodes/AL_4/BoxScale_mapping/node-meta.json b/nodes/AL_4/BoxScale_mapping/node-meta.json deleted file mode 100644 index 9e6b77b..0000000 --- a/nodes/AL_4/BoxScale_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "696adb28-25bc-4cd1-9b67-a4dfe8054738"} \ No newline at end of file diff --git a/nodes/AL_4/CP2KSinglePoint_1/.gitignore b/nodes/AL_4/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/AL_4/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/AL_4/CP2KSinglePoint_1/node-meta.json b/nodes/AL_4/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index db1cef3..0000000 --- a/nodes/AL_4/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "31ca843e-73bd-4a4a-b0e3-4602347240c8"} \ No newline at end of file diff --git a/nodes/AL_4/CP2KSinglePoint_2/.gitignore b/nodes/AL_4/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL_4/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL_4/CP2KSinglePoint_2/node-meta.json b/nodes/AL_4/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index 67e6db4..0000000 --- a/nodes/AL_4/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "455927df-54c9-4384-a7b5-bf621314a04c"} \ No newline at end of file diff --git a/nodes/AL_4/ConfigurationSelection_1/.gitignore b/nodes/AL_4/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 2057970..0000000 --- a/nodes/AL_4/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -/selection.png -/_hash.json -/selected_configurations.json diff --git a/nodes/AL_4/ConfigurationSelection_1/node-meta.json b/nodes/AL_4/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index 438e481..0000000 --- a/nodes/AL_4/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1eb84db5-0735-41c9-b684-058affb584de"} \ No newline at end of file diff --git a/nodes/AL_4/ConfigurationSelection_2/.gitignore b/nodes/AL_4/ConfigurationSelection_2/.gitignore deleted file mode 100644 index 87d0078..0000000 --- a/nodes/AL_4/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/_hash.json -/selected_configurations.json diff --git a/nodes/AL_4/ConfigurationSelection_2/node-meta.json b/nodes/AL_4/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index 388e753..0000000 --- a/nodes/AL_4/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ee3aab86-ff49-49ef-b1be-8f05f89d4ce8"} \ No newline at end of file diff --git a/nodes/AL_4/EnergyUncertaintyHistogram/.gitignore b/nodes/AL_4/EnergyUncertaintyHistogram/.gitignore deleted file mode 100644 index d6c23fa..0000000 --- a/nodes/AL_4/EnergyUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/plots -/labels_df.csv diff --git a/nodes/AL_4/EnergyUncertaintyHistogram/metrics.json b/nodes/AL_4/EnergyUncertaintyHistogram/metrics.json deleted file mode 100644 index 2a0dbe1..0000000 --- a/nodes/AL_4/EnergyUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 1.0052283443792207, - "std": 0.07509186809652099, - "max": 1.271511692128115 -} \ No newline at end of file diff --git a/nodes/AL_4/EnergyUncertaintyHistogram/node-meta.json b/nodes/AL_4/EnergyUncertaintyHistogram/node-meta.json deleted file mode 100644 index 8c3b38b..0000000 --- a/nodes/AL_4/EnergyUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "b20f6df0-e53e-4fee-9a2e-7a45182383b1"} \ No newline at end of file diff --git a/nodes/AL_4/EnsembleModel/.gitignore b/nodes/AL_4/EnsembleModel/.gitignore deleted file mode 100644 index 2b65eed..0000000 --- a/nodes/AL_4/EnsembleModel/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/uuid.json diff --git a/nodes/AL_4/EnsembleModel/node-meta.json b/nodes/AL_4/EnsembleModel/node-meta.json deleted file mode 100644 index ce74872..0000000 --- a/nodes/AL_4/EnsembleModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4137d7b6-4136-48d2-81a3-a3ff68b578d8"} \ No newline at end of file diff --git a/nodes/AL_4/ForceDecomposition/.gitignore b/nodes/AL_4/ForceDecomposition/.gitignore deleted file mode 100644 index 4d02f73..0000000 --- a/nodes/AL_4/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/vib_force.png -/trans_force.png -/histogram.png -/rot_force.png diff --git a/nodes/AL_4/ForceDecomposition/node-meta.json b/nodes/AL_4/ForceDecomposition/node-meta.json deleted file mode 100644 index de0bbb8..0000000 --- a/nodes/AL_4/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "704889f4-e7fe-4970-a60e-7d26f3e4e2e7"} \ No newline at end of file diff --git a/nodes/AL_4/ForceDecomposition/rot_forces.json b/nodes/AL_4/ForceDecomposition/rot_forces.json deleted file mode 100644 index 986af0f..0000000 --- a/nodes/AL_4/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.02516245985659494, - "mae": 0.01117152418949068, - "max": 0.5341379724792443, - "lp4": 6.425003095765184e-05, - "rrmse": 0.3849550335933082 -} \ No newline at end of file diff --git a/nodes/AL_4/ForceDecomposition/trans_forces.json b/nodes/AL_4/ForceDecomposition/trans_forces.json deleted file mode 100644 index 7ab5e3a..0000000 --- a/nodes/AL_4/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.026701868378637993, - "mae": 0.011425548396364397, - "max": 0.4077929185611678, - "lp4": 6.26679324662894e-05, - "rrmse": 0.3778660148460333 -} \ No newline at end of file diff --git a/nodes/AL_4/ForceDecomposition/vib_forces.json b/nodes/AL_4/ForceDecomposition/vib_forces.json deleted file mode 100644 index 6c1fc9f..0000000 --- a/nodes/AL_4/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.12242424606603548, - "mae": 0.06377715929484676, - "max": 4.403992105714078, - "lp4": 0.0003846695043133511, - "rrmse": 0.20673850707299868 -} \ No newline at end of file diff --git a/nodes/AL_4/ForceDecomposition/wasserstein_distance.json b/nodes/AL_4/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index 5084fce..0000000 --- a/nodes/AL_4/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0013506925311155202, - "rot": 0.010141541566217615, - "trans": 0.012830871694450614 - }, - "trans": { - "vib": 0.0025035686643087715, - "rot": 0.006137999215278499, - "trans": 0.022466064869254107 - }, - "rot": { - "vib": 0.0020499579575449472, - "rot": 0.024132033184720427, - "trans": 0.013220270923124569 - }, - "vib": { - "vib": 0.0032970300547213493, - "rot": 0.013977760073611302, - "trans": 0.010873068528700246 - } -} \ No newline at end of file diff --git a/nodes/AL_4/ForcesUncertaintyHistogram/.gitignore b/nodes/AL_4/ForcesUncertaintyHistogram/.gitignore deleted file mode 100644 index f559976..0000000 --- a/nodes/AL_4/ForcesUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/labels_df.csv -/plots diff --git a/nodes/AL_4/ForcesUncertaintyHistogram/metrics.json b/nodes/AL_4/ForcesUncertaintyHistogram/metrics.json deleted file mode 100644 index c36e684..0000000 --- a/nodes/AL_4/ForcesUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 0.03814704672314108, - "std": 0.022653769650832337, - "max": 0.49404647301375976 -} \ No newline at end of file diff --git a/nodes/AL_4/ForcesUncertaintyHistogram/node-meta.json b/nodes/AL_4/ForcesUncertaintyHistogram/node-meta.json deleted file mode 100644 index 0bfc8ab..0000000 --- a/nodes/AL_4/ForcesUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "3f1b8ccc-7211-461d-a540-1c3ecf1b4658"} \ No newline at end of file diff --git a/nodes/AL_4/MLModel/.gitignore b/nodes/AL_4/MLModel/.gitignore deleted file mode 100644 index a172716..0000000 --- a/nodes/AL_4/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/apax_model -/val_atoms.extxyz -/log.csv -/train_atoms.extxyz diff --git a/nodes/AL_4/MLModel/metrics.json b/nodes/AL_4/MLModel/metrics.json deleted file mode 100644 index 553d3be..0000000 --- a/nodes/AL_4/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 1023.0, - "epoch_time": 0.1240744590759277, - "train_energy_mae": 2.2814306208677406, - "train_forces_mae": 0.0624579836533951, - "train_forces_mse": 0.0107939122050395, - "train_loss": 0.1299947113839116, - "val_energy_mae": 1.224666710924612, - "val_forces_mae": 0.0670749441909669, - "val_forces_mse": 0.0166592574662961, - "val_loss": 0.1999245702160307 -} \ No newline at end of file diff --git a/nodes/AL_4/MLModel/node-meta.json b/nodes/AL_4/MLModel/node-meta.json deleted file mode 100644 index 4706b77..0000000 --- a/nodes/AL_4/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "d4451e55-ba18-4445-ab5e-2ad749bab97d"} \ No newline at end of file diff --git a/nodes/AL_4/MLModel_1/.gitignore b/nodes/AL_4/MLModel_1/.gitignore deleted file mode 100644 index 74e3bd3..0000000 --- a/nodes/AL_4/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/train_atoms.extxyz -/apax_model -/log.csv -/val_atoms.extxyz diff --git a/nodes/AL_4/MLModel_1/metrics.json b/nodes/AL_4/MLModel_1/metrics.json deleted file mode 100644 index 95ea128..0000000 --- a/nodes/AL_4/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 1023.0, - "epoch_time": 0.1231698989868164, - "train_energy_mae": 2.057643430698317, - "train_forces_mae": 0.0639467286785269, - "train_forces_mse": 0.0116609205843869, - "train_loss": 0.1403311068951091, - "val_energy_mae": 1.033812230534204, - "val_forces_mae": 0.0693094665418503, - "val_forces_mse": 0.0168446886076984, - "val_loss": 0.2021457217090589 -} \ No newline at end of file diff --git a/nodes/AL_4/MLModel_1/node-meta.json b/nodes/AL_4/MLModel_1/node-meta.json deleted file mode 100644 index 595ef28..0000000 --- a/nodes/AL_4/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "bb0717a0-451e-476d-a234-9386037a91a9"} \ No newline at end of file diff --git a/nodes/AL_4/Prediction/.gitignore b/nodes/AL_4/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL_4/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL_4/Prediction/node-meta.json b/nodes/AL_4/Prediction/node-meta.json deleted file mode 100644 index 7978ac8..0000000 --- a/nodes/AL_4/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "8413dafa-c441-4a3a-9663-a147c8c286a6"} \ No newline at end of file diff --git a/nodes/AL_4/PredictionMetrics/.gitignore b/nodes/AL_4/PredictionMetrics/.gitignore deleted file mode 100644 index d4c5ba7..0000000 --- a/nodes/AL_4/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/energy_df.csv -/plots -/stress_deviatoric_df.csv -/stress_hydrostatic_df.csv -/stress_df.csv -/forces_df.csv diff --git a/nodes/AL_4/PredictionMetrics/deviat_stress.json b/nodes/AL_4/PredictionMetrics/deviat_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_4/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_4/PredictionMetrics/energy.json b/nodes/AL_4/PredictionMetrics/energy.json deleted file mode 100644 index 8a7caa0..0000000 --- a/nodes/AL_4/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.6223360284150812, - "mae": 0.43042133155322515, - "max": 2.4196219496807316, - "lp4": 0.06414554409574266, - "rrmse": 0.04896756564984506 -} \ No newline at end of file diff --git a/nodes/AL_4/PredictionMetrics/forces.json b/nodes/AL_4/PredictionMetrics/forces.json deleted file mode 100644 index 8329c31..0000000 --- a/nodes/AL_4/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.1345892101915744, - "mae": 0.06795053844905108, - "max": 3.185954435286944, - "lp4": 0.00031680674148091875, - "rrmse": 0.18105169960608855 -} \ No newline at end of file diff --git a/nodes/AL_4/PredictionMetrics/hydro_stress.json b/nodes/AL_4/PredictionMetrics/hydro_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_4/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_4/PredictionMetrics/node-meta.json b/nodes/AL_4/PredictionMetrics/node-meta.json deleted file mode 100644 index 9a93994..0000000 --- a/nodes/AL_4/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "b623d5e7-58f0-41dd-8382-7007a956f66b"} \ No newline at end of file diff --git a/nodes/AL_4/PredictionMetrics/stress.json b/nodes/AL_4/PredictionMetrics/stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_4/PredictionMetrics/stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_5/ASEMD/.gitignore b/nodes/AL_5/ASEMD/.gitignore deleted file mode 100644 index d4ce65a..0000000 --- a/nodes/AL_5/ASEMD/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -/metrics_dict.csv -/model -/velocity_cache.json -/trajectory.h5 -/velocities_cache.json diff --git a/nodes/AL_5/ASEMD/node-meta.json b/nodes/AL_5/ASEMD/node-meta.json deleted file mode 100644 index 7f548d7..0000000 --- a/nodes/AL_5/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a19a457e-e71c-43c0-b6f0-4603b947a47c"} \ No newline at end of file diff --git a/nodes/AL_5/ASEMD/steps_before_stopping.json b/nodes/AL_5/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/AL_5/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/AL_5/ASEMD_checker_list_0/node-meta.json b/nodes/AL_5/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index 615adca..0000000 --- a/nodes/AL_5/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a04cad02-e993-490d-a21d-2f828e0a1b2a"} \ No newline at end of file diff --git a/nodes/AL_5/ASEMD_thermostat/node-meta.json b/nodes/AL_5/ASEMD_thermostat/node-meta.json deleted file mode 100644 index 7e456ea..0000000 --- a/nodes/AL_5/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "52efd74d-1718-49a5-a9c8-4a8eaff7ce80"} \ No newline at end of file diff --git a/nodes/AL_5/BoxScale/.gitignore b/nodes/AL_5/BoxScale/.gitignore deleted file mode 100644 index f9a60ee..0000000 --- a/nodes/AL_5/BoxScale/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/model -/atoms.h5 -/energy.png -/energies.csv diff --git a/nodes/AL_5/BoxScale/node-meta.json b/nodes/AL_5/BoxScale/node-meta.json deleted file mode 100644 index 2bc2847..0000000 --- a/nodes/AL_5/BoxScale/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "519eb9b8-d850-4935-92fb-19b3c5f1d75f"} \ No newline at end of file diff --git a/nodes/AL_5/BoxScale_mapping/node-meta.json b/nodes/AL_5/BoxScale_mapping/node-meta.json deleted file mode 100644 index 792123b..0000000 --- a/nodes/AL_5/BoxScale_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1272a82e-15c1-4b6e-8d03-6acec2ea40ef"} \ No newline at end of file diff --git a/nodes/AL_5/CP2KSinglePoint_1/.gitignore b/nodes/AL_5/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL_5/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL_5/CP2KSinglePoint_1/node-meta.json b/nodes/AL_5/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index 4a92a86..0000000 --- a/nodes/AL_5/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1a99b50c-6d16-4378-8319-0a4c5e0d066a"} \ No newline at end of file diff --git a/nodes/AL_5/CP2KSinglePoint_2/.gitignore b/nodes/AL_5/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/AL_5/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/AL_5/CP2KSinglePoint_2/node-meta.json b/nodes/AL_5/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index 0c2f1ba..0000000 --- a/nodes/AL_5/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "efe583fe-5674-471d-96a8-6d9968d5abcb"} \ No newline at end of file diff --git a/nodes/AL_5/ConfigurationSelection_1/.gitignore b/nodes/AL_5/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 1595e2c..0000000 --- a/nodes/AL_5/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -/selected_configurations.json -/_hash.json -/selection.png diff --git a/nodes/AL_5/ConfigurationSelection_1/node-meta.json b/nodes/AL_5/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index 88ae2dc..0000000 --- a/nodes/AL_5/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ebbc48ce-600e-425a-bd88-2d5675cb1209"} \ No newline at end of file diff --git a/nodes/AL_5/ConfigurationSelection_2/.gitignore b/nodes/AL_5/ConfigurationSelection_2/.gitignore deleted file mode 100644 index 87d0078..0000000 --- a/nodes/AL_5/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/_hash.json -/selected_configurations.json diff --git a/nodes/AL_5/ConfigurationSelection_2/node-meta.json b/nodes/AL_5/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index c1678ee..0000000 --- a/nodes/AL_5/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a1a1abc9-283d-4f4f-884f-ce71a87b1be8"} \ No newline at end of file diff --git a/nodes/AL_5/EnergyUncertaintyHistogram/.gitignore b/nodes/AL_5/EnergyUncertaintyHistogram/.gitignore deleted file mode 100644 index d6c23fa..0000000 --- a/nodes/AL_5/EnergyUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/plots -/labels_df.csv diff --git a/nodes/AL_5/EnergyUncertaintyHistogram/metrics.json b/nodes/AL_5/EnergyUncertaintyHistogram/metrics.json deleted file mode 100644 index a29d60c..0000000 --- a/nodes/AL_5/EnergyUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 0.10615327100511138, - "std": 0.07824976522513435, - "max": 0.4705825350465602 -} \ No newline at end of file diff --git a/nodes/AL_5/EnergyUncertaintyHistogram/node-meta.json b/nodes/AL_5/EnergyUncertaintyHistogram/node-meta.json deleted file mode 100644 index 84f7a73..0000000 --- a/nodes/AL_5/EnergyUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "20252d74-20b6-4187-8a68-c374e643ef4f"} \ No newline at end of file diff --git a/nodes/AL_5/EnsembleModel/.gitignore b/nodes/AL_5/EnsembleModel/.gitignore deleted file mode 100644 index 2b65eed..0000000 --- a/nodes/AL_5/EnsembleModel/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/uuid.json diff --git a/nodes/AL_5/EnsembleModel/node-meta.json b/nodes/AL_5/EnsembleModel/node-meta.json deleted file mode 100644 index 3c010bc..0000000 --- a/nodes/AL_5/EnsembleModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "b8233d49-469d-4f20-9bff-323b5afab3f8"} \ No newline at end of file diff --git a/nodes/AL_5/ForceDecomposition/.gitignore b/nodes/AL_5/ForceDecomposition/.gitignore deleted file mode 100644 index 9ebcfa9..0000000 --- a/nodes/AL_5/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/rot_force.png -/histogram.png -/vib_force.png -/trans_force.png diff --git a/nodes/AL_5/ForceDecomposition/node-meta.json b/nodes/AL_5/ForceDecomposition/node-meta.json deleted file mode 100644 index 6568868..0000000 --- a/nodes/AL_5/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "d8ce0b6c-6b55-461d-8bc4-1fba85f0896f"} \ No newline at end of file diff --git a/nodes/AL_5/ForceDecomposition/rot_forces.json b/nodes/AL_5/ForceDecomposition/rot_forces.json deleted file mode 100644 index 81826a1..0000000 --- a/nodes/AL_5/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.025197904697911243, - "mae": 0.011335609326499858, - "max": 0.5419173047076578, - "lp4": 5.7358754964844854e-05, - "rrmse": 0.39966940305380916 -} \ No newline at end of file diff --git a/nodes/AL_5/ForceDecomposition/trans_forces.json b/nodes/AL_5/ForceDecomposition/trans_forces.json deleted file mode 100644 index 62efc10..0000000 --- a/nodes/AL_5/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.02709592875544544, - "mae": 0.011688049771159139, - "max": 0.4067132122296111, - "lp4": 5.7655035842728257e-05, - "rrmse": 0.3974816295267158 -} \ No newline at end of file diff --git a/nodes/AL_5/ForceDecomposition/vib_forces.json b/nodes/AL_5/ForceDecomposition/vib_forces.json deleted file mode 100644 index 9210889..0000000 --- a/nodes/AL_5/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.1185761305700885, - "mae": 0.0635261423478573, - "max": 3.951975302053141, - "lp4": 0.0003327785829312947, - "rrmse": 0.19515488815515025 -} \ No newline at end of file diff --git a/nodes/AL_5/ForceDecomposition/wasserstein_distance.json b/nodes/AL_5/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index 050d17c..0000000 --- a/nodes/AL_5/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0014830267024800417, - "rot": 0.013052539608372679, - "trans": 0.016154424575398597 - }, - "trans": { - "vib": 0.002142403651067222, - "rot": 0.010640705821943847, - "trans": 0.02966423901767803 - }, - "rot": { - "vib": 0.0015528811194869398, - "rot": 0.026308756902906003, - "trans": 0.017510847809186308 - }, - "vib": { - "vib": 0.0030013212472464884, - "rot": 0.018153362888621506, - "trans": 0.01466815671466876 - } -} \ No newline at end of file diff --git a/nodes/AL_5/ForcesUncertaintyHistogram/.gitignore b/nodes/AL_5/ForcesUncertaintyHistogram/.gitignore deleted file mode 100644 index d6c23fa..0000000 --- a/nodes/AL_5/ForcesUncertaintyHistogram/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/plots -/labels_df.csv diff --git a/nodes/AL_5/ForcesUncertaintyHistogram/metrics.json b/nodes/AL_5/ForcesUncertaintyHistogram/metrics.json deleted file mode 100644 index 7682397..0000000 --- a/nodes/AL_5/ForcesUncertaintyHistogram/metrics.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "mean": 0.040307319363434985, - "std": 0.023994624161314475, - "max": 0.5707799378576806 -} \ No newline at end of file diff --git a/nodes/AL_5/ForcesUncertaintyHistogram/node-meta.json b/nodes/AL_5/ForcesUncertaintyHistogram/node-meta.json deleted file mode 100644 index f858aee..0000000 --- a/nodes/AL_5/ForcesUncertaintyHistogram/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "fab749e9-8fb7-4606-962b-e3cf9c17f8e9"} \ No newline at end of file diff --git a/nodes/AL_5/MLModel/.gitignore b/nodes/AL_5/MLModel/.gitignore deleted file mode 100644 index 0579590..0000000 --- a/nodes/AL_5/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/val_atoms.extxyz -/train_atoms.extxyz -/log.csv -/apax_model diff --git a/nodes/AL_5/MLModel/metrics.json b/nodes/AL_5/MLModel/metrics.json deleted file mode 100644 index 7158e05..0000000 --- a/nodes/AL_5/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 4095.0, - "epoch_time": 0.0956411361694336, - "train_energy_mae": 1.938840502819403, - "train_forces_mae": 0.0701612245302553, - "train_forces_mse": 0.0148930029211503, - "train_loss": 0.1791207849103195, - "val_energy_mae": 0.8162835307973637, - "val_forces_mae": 0.0702659462008591, - "val_forces_mse": 0.0188454942966324, - "val_loss": 0.2261528024851817 -} \ No newline at end of file diff --git a/nodes/AL_5/MLModel/node-meta.json b/nodes/AL_5/MLModel/node-meta.json deleted file mode 100644 index 57bf1ae..0000000 --- a/nodes/AL_5/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "863a3b10-3240-4a20-ac0e-097d7950ee87"} \ No newline at end of file diff --git a/nodes/AL_5/MLModel_1/.gitignore b/nodes/AL_5/MLModel_1/.gitignore deleted file mode 100644 index e64c34b..0000000 --- a/nodes/AL_5/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/apax_model -/log.csv -/train_atoms.extxyz -/val_atoms.extxyz diff --git a/nodes/AL_5/MLModel_1/metrics.json b/nodes/AL_5/MLModel_1/metrics.json deleted file mode 100644 index fbd31c1..0000000 --- a/nodes/AL_5/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 4095.0, - "epoch_time": 0.0959482192993164, - "train_energy_mae": 1.9641769925525523, - "train_forces_mae": 0.0683934130833967, - "train_forces_mse": 0.0146365462582415, - "train_loss": 0.1760678931373641, - "val_energy_mae": 0.9946570204467662, - "val_forces_mae": 0.0686080988838244, - "val_forces_mse": 0.0151878822074762, - "val_loss": 0.1822664615394441 -} \ No newline at end of file diff --git a/nodes/AL_5/MLModel_1/node-meta.json b/nodes/AL_5/MLModel_1/node-meta.json deleted file mode 100644 index bc3e7f1..0000000 --- a/nodes/AL_5/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "84516622-1e36-4482-a60e-8159e36bae8e"} \ No newline at end of file diff --git a/nodes/AL_5/Prediction/.gitignore b/nodes/AL_5/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/AL_5/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/AL_5/Prediction/node-meta.json b/nodes/AL_5/Prediction/node-meta.json deleted file mode 100644 index 7302461..0000000 --- a/nodes/AL_5/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "561af117-c5a4-4340-bf5b-5feb8844b1f5"} \ No newline at end of file diff --git a/nodes/AL_5/PredictionMetrics/.gitignore b/nodes/AL_5/PredictionMetrics/.gitignore deleted file mode 100644 index 8551901..0000000 --- a/nodes/AL_5/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_deviatoric_df.csv -/energy_df.csv -/stress_df.csv -/stress_hydrostatic_df.csv -/plots -/forces_df.csv diff --git a/nodes/AL_5/PredictionMetrics/deviat_stress.json b/nodes/AL_5/PredictionMetrics/deviat_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_5/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_5/PredictionMetrics/energy.json b/nodes/AL_5/PredictionMetrics/energy.json deleted file mode 100644 index 5533d31..0000000 --- a/nodes/AL_5/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 1.2809008906965669, - "mae": 1.0987328256950908, - "max": 3.5980279750729096, - "lp4": 0.0975114040017404, - "rrmse": 0.10578268163486436 -} \ No newline at end of file diff --git a/nodes/AL_5/PredictionMetrics/forces.json b/nodes/AL_5/PredictionMetrics/forces.json deleted file mode 100644 index 436f879..0000000 --- a/nodes/AL_5/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.13040871261159845, - "mae": 0.06759418154603158, - "max": 3.7583414645717568, - "lp4": 0.00029304159689385006, - "rrmse": 0.17615988081724135 -} \ No newline at end of file diff --git a/nodes/AL_5/PredictionMetrics/hydro_stress.json b/nodes/AL_5/PredictionMetrics/hydro_stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_5/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/AL_5/PredictionMetrics/node-meta.json b/nodes/AL_5/PredictionMetrics/node-meta.json deleted file mode 100644 index 210edfa..0000000 --- a/nodes/AL_5/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "9f5ba002-00c5-40b3-9364-d9edc16b6717"} \ No newline at end of file diff --git a/nodes/AL_5/PredictionMetrics/stress.json b/nodes/AL_5/PredictionMetrics/stress.json deleted file mode 100644 index 9e26dfe..0000000 --- a/nodes/AL_5/PredictionMetrics/stress.json +++ /dev/null @@ -1 +0,0 @@ -{} \ No newline at end of file diff --git a/nodes/ASEGeoOpt/.gitignore b/nodes/ASEGeoOpt/.gitignore index e8c98e8..68427bb 100644 --- a/nodes/ASEGeoOpt/.gitignore +++ b/nodes/ASEGeoOpt/.gitignore @@ -1,2 +1,2 @@ -/model_outs /trajectory.h5 +/model_outs diff --git a/nodes/CP2KSinglePoint/.gitignore b/nodes/CP2KSinglePoint/.gitignore index d0f4574..4d6f7db 100644 --- a/nodes/CP2KSinglePoint/.gitignore +++ b/nodes/CP2KSinglePoint/.gitignore @@ -1,2 +1,2 @@ -/cp2k /atoms.h5 +/cp2k diff --git a/nodes/ConfigurationSelection/.gitignore b/nodes/ConfigurationSelection/.gitignore deleted file mode 100644 index abbc22f..0000000 --- a/nodes/ConfigurationSelection/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selected_configurations.json -/_hash.json diff --git a/nodes/ConfigurationSelection/node-meta.json b/nodes/ConfigurationSelection/node-meta.json deleted file mode 100644 index 39f0384..0000000 --- a/nodes/ConfigurationSelection/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "f8c572e1-80aa-4ad8-a77a-51dd6aac3bd6"} \ No newline at end of file diff --git a/nodes/SmilesToAtoms/.gitignore b/nodes/SmilesToAtoms/.gitignore index 5d8cc59..9e6c0ed 100644 --- a/nodes/SmilesToAtoms/.gitignore +++ b/nodes/SmilesToAtoms/.gitignore @@ -1,2 +1,2 @@ -/molecule.png /atoms.h5 +/molecule.png diff --git a/nodes/bootstrap_0/ASEMD/.gitignore b/nodes/bootstrap_0/ASEMD/.gitignore deleted file mode 100644 index 793804e..0000000 --- a/nodes/bootstrap_0/ASEMD/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/metrics_dict.csv -/model -/velocity_cache.json -/trajectory.h5 diff --git a/nodes/bootstrap_0/BoxScale/.gitignore b/nodes/bootstrap_0/BoxScale/.gitignore deleted file mode 100644 index 3a694dd..0000000 --- a/nodes/bootstrap_0/BoxScale/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/atoms.h5 -/model -/energies.csv -/energy.png diff --git a/nodes/bootstrap_0/BoxScale/node-meta.json b/nodes/bootstrap_0/BoxScale/node-meta.json deleted file mode 100644 index a0ae932..0000000 --- a/nodes/bootstrap_0/BoxScale/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "f0a64ed4-54f9-408e-8530-157fb894e8b8"} \ No newline at end of file diff --git a/nodes/bootstrap_0/BoxScale_mapping/node-meta.json b/nodes/bootstrap_0/BoxScale_mapping/node-meta.json deleted file mode 100644 index 3d13266..0000000 --- a/nodes/bootstrap_0/BoxScale_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "c2de8dcb-7f04-4107-9fdc-53241fa76a03"} \ No newline at end of file diff --git a/nodes/bootstrap_0/CP2KSinglePoint_1/.gitignore b/nodes/bootstrap_0/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/bootstrap_0/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/bootstrap_0/CP2KSinglePoint_1/node-meta.json b/nodes/bootstrap_0/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index 60e4581..0000000 --- a/nodes/bootstrap_0/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "2b45e11b-f016-4650-ba30-0d22d2c5f1f7"} \ No newline at end of file diff --git a/nodes/bootstrap_0/CP2KSinglePoint_2/.gitignore b/nodes/bootstrap_0/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/bootstrap_0/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/bootstrap_0/CP2KSinglePoint_2/node-meta.json b/nodes/bootstrap_0/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index f83d886..0000000 --- a/nodes/bootstrap_0/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4819f6a3-f412-4c63-b55a-265778c63d78"} \ No newline at end of file diff --git a/nodes/bootstrap_0/EnsembleModel/.gitignore b/nodes/bootstrap_0/EnsembleModel/.gitignore deleted file mode 100644 index 2b65eed..0000000 --- a/nodes/bootstrap_0/EnsembleModel/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/uuid.json diff --git a/nodes/bootstrap_0/EnsembleModel/node-meta.json b/nodes/bootstrap_0/EnsembleModel/node-meta.json deleted file mode 100644 index 7fea9d7..0000000 --- a/nodes/bootstrap_0/EnsembleModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "28a34b3e-0154-4afa-8ab6-8015539f3fba"} \ No newline at end of file diff --git a/nodes/bootstrap_0/ForceDecomposition/.gitignore b/nodes/bootstrap_0/ForceDecomposition/.gitignore deleted file mode 100644 index 9ebcfa9..0000000 --- a/nodes/bootstrap_0/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/rot_force.png -/histogram.png -/vib_force.png -/trans_force.png diff --git a/nodes/bootstrap_0/ForceDecomposition/node-meta.json b/nodes/bootstrap_0/ForceDecomposition/node-meta.json deleted file mode 100644 index 32b3edb..0000000 --- a/nodes/bootstrap_0/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "59da3a32-de12-4ccb-9546-dd48414fa9e4"} \ No newline at end of file diff --git a/nodes/bootstrap_0/ForceDecomposition/rot_forces.json b/nodes/bootstrap_0/ForceDecomposition/rot_forces.json deleted file mode 100644 index 63cadb5..0000000 --- a/nodes/bootstrap_0/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03254264789963799, - "mae": 0.011676659516818405, - "max": 2.528325300203288, - "lp4": 0.00013383712029276814, - "rrmse": 0.49984682052479434 -} \ No newline at end of file diff --git a/nodes/bootstrap_0/ForceDecomposition/trans_forces.json b/nodes/bootstrap_0/ForceDecomposition/trans_forces.json deleted file mode 100644 index 0d02040..0000000 --- a/nodes/bootstrap_0/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03456697465968829, - "mae": 0.012054979590964472, - "max": 3.027264521493342, - "lp4": 0.00014753000837060748, - "rrmse": 0.5067578285618956 -} \ No newline at end of file diff --git a/nodes/bootstrap_0/ForceDecomposition/vib_forces.json b/nodes/bootstrap_0/ForceDecomposition/vib_forces.json deleted file mode 100644 index d7c2192..0000000 --- a/nodes/bootstrap_0/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.11195645977220524, - "mae": 0.056558336915054686, - "max": 4.040990370513902, - "lp4": 0.0002764271160087091, - "rrmse": 0.1957881730791207 -} \ No newline at end of file diff --git a/nodes/bootstrap_0/ForceDecomposition/wasserstein_distance.json b/nodes/bootstrap_0/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index a80126f..0000000 --- a/nodes/bootstrap_0/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.00133880611359523, - "rot": 0.01098305081711104, - "trans": 0.015722232607877657 - }, - "trans": { - "vib": 0.002233643520838253, - "rot": 0.008375893290632432, - "trans": 0.02785113219509987 - }, - "rot": { - "vib": 0.0017334296256637403, - "rot": 0.024305533065868957, - "trans": 0.01716706707765658 - }, - "vib": { - "vib": 0.003284023706798891, - "rot": 0.01097842824071367, - "trans": 0.012278918406501966 - } -} \ No newline at end of file diff --git a/nodes/bootstrap_0/MLModel/.gitignore b/nodes/bootstrap_0/MLModel/.gitignore deleted file mode 100644 index 7b745c5..0000000 --- a/nodes/bootstrap_0/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/apax_model -/log.csv -/val_atoms.extxyz -/train_atoms.extxyz diff --git a/nodes/bootstrap_0/MLModel/metrics.json b/nodes/bootstrap_0/MLModel/metrics.json deleted file mode 100644 index 5b9c270..0000000 --- a/nodes/bootstrap_0/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 4095.0, - "epoch_time": 0.1646759510040283, - "train_energy_mae": 1.3504476126900802, - "train_forces_mae": 0.0562246219832445, - "train_forces_mse": 0.0098821023441253, - "train_loss": 0.1188643715567212, - "val_energy_mae": 0.7646845950489478, - "val_forces_mae": 0.059746259644299, - "val_forces_mse": 0.0142637347850528, - "val_loss": 0.1711705582975358 -} \ No newline at end of file diff --git a/nodes/bootstrap_0/MLModel/node-meta.json b/nodes/bootstrap_0/MLModel/node-meta.json deleted file mode 100644 index 31cb6f6..0000000 --- a/nodes/bootstrap_0/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0f88cbf2-7397-4fb7-af05-a19fc6a4c30d"} \ No newline at end of file diff --git a/nodes/bootstrap_0/MLModel_1/.gitignore b/nodes/bootstrap_0/MLModel_1/.gitignore deleted file mode 100644 index 710d260..0000000 --- a/nodes/bootstrap_0/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/val_atoms.extxyz -/apax_model -/log.csv -/train_atoms.extxyz diff --git a/nodes/bootstrap_0/MLModel_1/metrics.json b/nodes/bootstrap_0/MLModel_1/metrics.json deleted file mode 100644 index 8965489..0000000 --- a/nodes/bootstrap_0/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 4095.0, - "epoch_time": 0.2060248851776123, - "train_energy_mae": 1.5820004553351434, - "train_forces_mae": 0.056274623076477, - "train_forces_mse": 0.0094725901216986, - "train_loss": 0.1139961507773484, - "val_energy_mae": 0.6476121201128535, - "val_forces_mae": 0.0574813359850537, - "val_forces_mse": 0.0121133240692132, - "val_loss": 0.1453662944510833 -} \ No newline at end of file diff --git a/nodes/bootstrap_0/MLModel_1/node-meta.json b/nodes/bootstrap_0/MLModel_1/node-meta.json deleted file mode 100644 index 61bb495..0000000 --- a/nodes/bootstrap_0/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a08a85c6-5208-4911-9a77-7eb800c97115"} \ No newline at end of file diff --git a/nodes/bootstrap_0/Prediction/.gitignore b/nodes/bootstrap_0/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/bootstrap_0/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/bootstrap_0/Prediction/node-meta.json b/nodes/bootstrap_0/Prediction/node-meta.json deleted file mode 100644 index 5c065c3..0000000 --- a/nodes/bootstrap_0/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "49de0412-effb-4d09-a1e5-680f14e58793"} \ No newline at end of file diff --git a/nodes/bootstrap_0/PredictionMetrics/.gitignore b/nodes/bootstrap_0/PredictionMetrics/.gitignore deleted file mode 100644 index 1fb8877..0000000 --- a/nodes/bootstrap_0/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/plots -/stress_df.csv -/forces_df.csv -/stress_hydrostatic_df.csv -/stress_deviatoric_df.csv -/energy_df.csv diff --git a/nodes/bootstrap_0/PredictionMetrics/deviat_stress.json b/nodes/bootstrap_0/PredictionMetrics/deviat_stress.json deleted file mode 100644 index f41b851..0000000 --- a/nodes/bootstrap_0/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0002457779950613928, - "mae": 0.00016900032075737348, - "max": 0.001177593669677771, - "lp4": 3.657365981228543e-06, - "rrmse": 0.17164758697947805 -} \ No newline at end of file diff --git a/nodes/bootstrap_0/PredictionMetrics/energy.json b/nodes/bootstrap_0/PredictionMetrics/energy.json deleted file mode 100644 index 4669688..0000000 --- a/nodes/bootstrap_0/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 1.5714346371744257, - "mae": 1.463046676063944, - "max": 3.8166271247537225, - "lp4": 0.08548709401242169, - "rrmse": 0.14392378677552775 -} \ No newline at end of file diff --git a/nodes/bootstrap_0/PredictionMetrics/forces.json b/nodes/bootstrap_0/PredictionMetrics/forces.json deleted file mode 100644 index 9527a0b..0000000 --- a/nodes/bootstrap_0/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.13998170270497404, - "mae": 0.060601330651419386, - "max": 7.700878779100058, - "lp4": 0.0003876030708231741, - "rrmse": 0.19443675609809474 -} \ No newline at end of file diff --git a/nodes/bootstrap_0/PredictionMetrics/hydro_stress.json b/nodes/bootstrap_0/PredictionMetrics/hydro_stress.json deleted file mode 100644 index 79c6050..0000000 --- a/nodes/bootstrap_0/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0015379699622318267, - "mae": 0.0014593293480586887, - "max": 0.0032970455227157233, - "lp4": 7.997422174294261e-05, - "rrmse": 0.19654431424318394 -} \ No newline at end of file diff --git a/nodes/bootstrap_0/PredictionMetrics/node-meta.json b/nodes/bootstrap_0/PredictionMetrics/node-meta.json deleted file mode 100644 index 690172c..0000000 --- a/nodes/bootstrap_0/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ffb4fa9a-54a3-42c4-899d-0a0264185792"} \ No newline at end of file diff --git a/nodes/bootstrap_0/PredictionMetrics/stress.json b/nodes/bootstrap_0/PredictionMetrics/stress.json deleted file mode 100644 index 02eadc0..0000000 --- a/nodes/bootstrap_0/PredictionMetrics/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.000921334552573342, - "mae": 0.0005945960066367992, - "max": 0.0036836561704124485, - "lp4": 1.2087389798729991e-05, - "rrmse": 0.1863225020307348 -} \ No newline at end of file diff --git a/nodes/bootstrap_0/RotateMolecules/.gitignore b/nodes/bootstrap_0/RotateMolecules/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/bootstrap_0/RotateMolecules/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/bootstrap_0/RotateMolecules/.gitignore copy b/nodes/bootstrap_0/RotateMolecules/.gitignore copy deleted file mode 100644 index 588760b..0000000 --- a/nodes/bootstrap_0/RotateMolecules/.gitignore copy +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/bootstrap_0/RotateMolecules/node-meta.json b/nodes/bootstrap_0/RotateMolecules/node-meta.json deleted file mode 100644 index c8ba0a4..0000000 --- a/nodes/bootstrap_0/RotateMolecules/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "fdc6145b-baaf-4c79-8156-115771405b3a"} \ No newline at end of file diff --git a/nodes/bootstrap_0/RotateMolecules_test/.gitignore b/nodes/bootstrap_0/RotateMolecules_test/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/bootstrap_0/RotateMolecules_test/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/bootstrap_0/RotateMolecules_test/node-meta.json b/nodes/bootstrap_0/RotateMolecules_test/node-meta.json deleted file mode 100644 index 9daa711..0000000 --- a/nodes/bootstrap_0/RotateMolecules_test/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "854d63b9-1c2a-4282-b6ab-7798b2eb3fee"} \ No newline at end of file diff --git a/nodes/bootstrap_0/TranslateMolecules/.gitignore b/nodes/bootstrap_0/TranslateMolecules/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/bootstrap_0/TranslateMolecules/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/bootstrap_0/TranslateMolecules/node-meta.json b/nodes/bootstrap_0/TranslateMolecules/node-meta.json deleted file mode 100644 index 3a6434f..0000000 --- a/nodes/bootstrap_0/TranslateMolecules/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "e4cf81bf-1f06-481b-bcfd-b764ef468c07"} \ No newline at end of file diff --git a/nodes/bootstrap_0/TranslateMolecules_test/.gitignore b/nodes/bootstrap_0/TranslateMolecules_test/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/bootstrap_0/TranslateMolecules_test/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/bootstrap_0/TranslateMolecules_test/node-meta.json b/nodes/bootstrap_0/TranslateMolecules_test/node-meta.json deleted file mode 100644 index 65a4402..0000000 --- a/nodes/bootstrap_0/TranslateMolecules_test/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "66590060-b593-44e2-b505-e2429c88da8b"} \ No newline at end of file diff --git a/nodes/bootstrap_1/ASEMD/.gitignore b/nodes/bootstrap_1/ASEMD/.gitignore deleted file mode 100644 index 60ab979..0000000 --- a/nodes/bootstrap_1/ASEMD/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -/model -/metrics_dict.csv -/velocity_cache.json -/trajectory.h5 -/velocities_cache.json diff --git a/nodes/bootstrap_1/ASEMD/node-meta.json b/nodes/bootstrap_1/ASEMD/node-meta.json deleted file mode 100644 index 7d23290..0000000 --- a/nodes/bootstrap_1/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "73fdd8dc-ace0-451f-8fb5-365471eea3b8"} \ No newline at end of file diff --git a/nodes/bootstrap_1/ASEMD/steps_before_stopping.json b/nodes/bootstrap_1/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/bootstrap_1/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/bootstrap_1/ASEMD_checker_list_0/node-meta.json b/nodes/bootstrap_1/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index f880c1f..0000000 --- a/nodes/bootstrap_1/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "410bfc44-09d4-409a-a034-ad88b0647e79"} \ No newline at end of file diff --git a/nodes/bootstrap_1/ASEMD_modifier_0/node-meta.json b/nodes/bootstrap_1/ASEMD_modifier_0/node-meta.json deleted file mode 100644 index 6e4d2ae..0000000 --- a/nodes/bootstrap_1/ASEMD_modifier_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "e95f4c53-99c6-4007-b973-ce4cae36766a"} \ No newline at end of file diff --git a/nodes/bootstrap_1/ASEMD_modifier_1/node-meta.json b/nodes/bootstrap_1/ASEMD_modifier_1/node-meta.json deleted file mode 100644 index ff8fc0d..0000000 --- a/nodes/bootstrap_1/ASEMD_modifier_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "12fb7169-abdf-4909-89d9-02fb5180b247"} \ No newline at end of file diff --git a/nodes/bootstrap_1/ASEMD_thermostat/node-meta.json b/nodes/bootstrap_1/ASEMD_thermostat/node-meta.json deleted file mode 100644 index c6d8c5f..0000000 --- a/nodes/bootstrap_1/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "c11000d5-6246-4002-ab38-286b46924fae"} \ No newline at end of file diff --git a/nodes/bootstrap_1/CP2KSinglePoint_1/.gitignore b/nodes/bootstrap_1/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/bootstrap_1/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/bootstrap_1/CP2KSinglePoint_1/node-meta.json b/nodes/bootstrap_1/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index 8811ba6..0000000 --- a/nodes/bootstrap_1/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "58defdcc-06f2-4465-9711-10f106f675b4"} \ No newline at end of file diff --git a/nodes/bootstrap_1/CP2KSinglePoint_2/.gitignore b/nodes/bootstrap_1/CP2KSinglePoint_2/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/bootstrap_1/CP2KSinglePoint_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/bootstrap_1/CP2KSinglePoint_2/node-meta.json b/nodes/bootstrap_1/CP2KSinglePoint_2/node-meta.json deleted file mode 100644 index 607e44d..0000000 --- a/nodes/bootstrap_1/CP2KSinglePoint_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4dee8c34-9f99-461b-b956-8346756c81eb"} \ No newline at end of file diff --git a/nodes/bootstrap_1/ConfigurationSelection_1/.gitignore b/nodes/bootstrap_1/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 79fa1c3..0000000 --- a/nodes/bootstrap_1/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -/selection.png -/selected_configurations.json -/_hash.json diff --git a/nodes/bootstrap_1/ConfigurationSelection_1/node-meta.json b/nodes/bootstrap_1/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index 5f34849..0000000 --- a/nodes/bootstrap_1/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0f3deba8-7398-4f41-828a-44d923f916d0"} \ No newline at end of file diff --git a/nodes/bootstrap_1/ConfigurationSelection_2/.gitignore b/nodes/bootstrap_1/ConfigurationSelection_2/.gitignore deleted file mode 100644 index abbc22f..0000000 --- a/nodes/bootstrap_1/ConfigurationSelection_2/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selected_configurations.json -/_hash.json diff --git a/nodes/bootstrap_1/ConfigurationSelection_2/node-meta.json b/nodes/bootstrap_1/ConfigurationSelection_2/node-meta.json deleted file mode 100644 index f07b08f..0000000 --- a/nodes/bootstrap_1/ConfigurationSelection_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4e6437b0-013f-4738-98af-0ab17c8d5ac8"} \ No newline at end of file diff --git a/nodes/bootstrap_1/ConfigurationSelection_3/.gitignore b/nodes/bootstrap_1/ConfigurationSelection_3/.gitignore deleted file mode 100644 index abbc22f..0000000 --- a/nodes/bootstrap_1/ConfigurationSelection_3/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/selected_configurations.json -/_hash.json diff --git a/nodes/bootstrap_1/ConfigurationSelection_3/node-meta.json b/nodes/bootstrap_1/ConfigurationSelection_3/node-meta.json deleted file mode 100644 index 28aed18..0000000 --- a/nodes/bootstrap_1/ConfigurationSelection_3/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "c251bce6-e39b-491d-bfd8-e8a41f8e8633"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale/.gitignore b/nodes/evaluation/BoxScale/.gitignore deleted file mode 100644 index f9a60ee..0000000 --- a/nodes/evaluation/BoxScale/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/model -/atoms.h5 -/energy.png -/energies.csv diff --git a/nodes/evaluation/BoxScale/node-meta.json b/nodes/evaluation/BoxScale/node-meta.json deleted file mode 100644 index 27d5d6c..0000000 --- a/nodes/evaluation/BoxScale/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "21d39dca-5786-4b1e-968d-26528a80283f"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_1/.gitignore b/nodes/evaluation/BoxScale_1/.gitignore deleted file mode 100644 index 5d40190..0000000 --- a/nodes/evaluation/BoxScale_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/energy.png -/atoms.h5 -/energies.csv -/model diff --git a/nodes/evaluation/BoxScale_1/node-meta.json b/nodes/evaluation/BoxScale_1/node-meta.json deleted file mode 100644 index 9125136..0000000 --- a/nodes/evaluation/BoxScale_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "312c25b7-098c-4e0b-8cc2-7939dae0c745"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_10/.gitignore b/nodes/evaluation/BoxScale_10/.gitignore deleted file mode 100644 index 2850138..0000000 --- a/nodes/evaluation/BoxScale_10/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/model -/atoms.h5 -/energies.csv -/energy.png diff --git a/nodes/evaluation/BoxScale_10/node-meta.json b/nodes/evaluation/BoxScale_10/node-meta.json deleted file mode 100644 index bea94c5..0000000 --- a/nodes/evaluation/BoxScale_10/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "12223465-475c-4819-bfb4-cd63e3385536"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_10_mapping/node-meta.json b/nodes/evaluation/BoxScale_10_mapping/node-meta.json deleted file mode 100644 index 397d0c9..0000000 --- a/nodes/evaluation/BoxScale_10_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ebd37823-8c08-4d2a-be1d-9aa606e56d0e"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_11/.gitignore b/nodes/evaluation/BoxScale_11/.gitignore deleted file mode 100644 index 2593030..0000000 --- a/nodes/evaluation/BoxScale_11/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/model -/energies.csv -/energy.png -/atoms.h5 diff --git a/nodes/evaluation/BoxScale_11/node-meta.json b/nodes/evaluation/BoxScale_11/node-meta.json deleted file mode 100644 index 3ba5e65..0000000 --- a/nodes/evaluation/BoxScale_11/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "47fb3773-f6f5-4153-b4f7-7ce21ea8554e"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_11_mapping/node-meta.json b/nodes/evaluation/BoxScale_11_mapping/node-meta.json deleted file mode 100644 index c941f32..0000000 --- a/nodes/evaluation/BoxScale_11_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0b51b983-4948-45dd-9152-8319d1a60d8e"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_12/.gitignore b/nodes/evaluation/BoxScale_12/.gitignore deleted file mode 100644 index 2593030..0000000 --- a/nodes/evaluation/BoxScale_12/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/model -/energies.csv -/energy.png -/atoms.h5 diff --git a/nodes/evaluation/BoxScale_12/node-meta.json b/nodes/evaluation/BoxScale_12/node-meta.json deleted file mode 100644 index 1ff93ca..0000000 --- a/nodes/evaluation/BoxScale_12/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "30c3b7f3-bcac-4d2b-9131-a08b35ea1a1d"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_12_mapping/node-meta.json b/nodes/evaluation/BoxScale_12_mapping/node-meta.json deleted file mode 100644 index 129eac4..0000000 --- a/nodes/evaluation/BoxScale_12_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "e4aacd5d-8241-4aa0-a5bd-9baffe0bf943"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_13/.gitignore b/nodes/evaluation/BoxScale_13/.gitignore deleted file mode 100644 index 2593030..0000000 --- a/nodes/evaluation/BoxScale_13/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/model -/energies.csv -/energy.png -/atoms.h5 diff --git a/nodes/evaluation/BoxScale_13/node-meta.json b/nodes/evaluation/BoxScale_13/node-meta.json deleted file mode 100644 index 63f73c0..0000000 --- a/nodes/evaluation/BoxScale_13/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1c4632f1-c23e-476c-acf5-f6aadf6ea25b"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_13_mapping/node-meta.json b/nodes/evaluation/BoxScale_13_mapping/node-meta.json deleted file mode 100644 index 59a7475..0000000 --- a/nodes/evaluation/BoxScale_13_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "da4bb8b8-ed3b-4195-8d08-49ea1115106b"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_1_mapping/node-meta.json b/nodes/evaluation/BoxScale_1_mapping/node-meta.json deleted file mode 100644 index e44a505..0000000 --- a/nodes/evaluation/BoxScale_1_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a95ad1a6-ea41-415c-a8a6-38648ea0351d"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_2/.gitignore b/nodes/evaluation/BoxScale_2/.gitignore deleted file mode 100644 index db29ee4..0000000 --- a/nodes/evaluation/BoxScale_2/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/atoms.h5 -/energies.csv -/model -/energy.png diff --git a/nodes/evaluation/BoxScale_2/node-meta.json b/nodes/evaluation/BoxScale_2/node-meta.json deleted file mode 100644 index b7cdae4..0000000 --- a/nodes/evaluation/BoxScale_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "5fc18bda-62d3-4b38-a3af-d1e4bbe10f2e"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_2_mapping/node-meta.json b/nodes/evaluation/BoxScale_2_mapping/node-meta.json deleted file mode 100644 index 96b4a6b..0000000 --- a/nodes/evaluation/BoxScale_2_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "f487bee2-3d3f-4749-b0de-7cd9b11ecb75"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_3/.gitignore b/nodes/evaluation/BoxScale_3/.gitignore deleted file mode 100644 index b81550d..0000000 --- a/nodes/evaluation/BoxScale_3/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/energies.csv -/atoms.h5 -/model -/energy.png diff --git a/nodes/evaluation/BoxScale_3/node-meta.json b/nodes/evaluation/BoxScale_3/node-meta.json deleted file mode 100644 index 5e34235..0000000 --- a/nodes/evaluation/BoxScale_3/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "88212454-3c49-475f-815f-646e67b7f62d"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_3_mapping/node-meta.json b/nodes/evaluation/BoxScale_3_mapping/node-meta.json deleted file mode 100644 index 3d653a6..0000000 --- a/nodes/evaluation/BoxScale_3_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1d50e550-5611-4581-bda6-42c0e7a99dae"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_4/.gitignore b/nodes/evaluation/BoxScale_4/.gitignore deleted file mode 100644 index 8a36288..0000000 --- a/nodes/evaluation/BoxScale_4/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/atoms.h5 -/energy.png -/energies.csv -/model diff --git a/nodes/evaluation/BoxScale_4/node-meta.json b/nodes/evaluation/BoxScale_4/node-meta.json deleted file mode 100644 index b9db129..0000000 --- a/nodes/evaluation/BoxScale_4/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "84542a36-a8eb-4187-9c0d-5a985697e3de"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_4_mapping/node-meta.json b/nodes/evaluation/BoxScale_4_mapping/node-meta.json deleted file mode 100644 index 763dfdd..0000000 --- a/nodes/evaluation/BoxScale_4_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4684daed-da7c-4b82-83f9-43b6f7527770"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_5/.gitignore b/nodes/evaluation/BoxScale_5/.gitignore deleted file mode 100644 index 1a18f16..0000000 --- a/nodes/evaluation/BoxScale_5/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/atoms.h5 -/model -/energy.png -/energies.csv diff --git a/nodes/evaluation/BoxScale_5/node-meta.json b/nodes/evaluation/BoxScale_5/node-meta.json deleted file mode 100644 index 90f6f51..0000000 --- a/nodes/evaluation/BoxScale_5/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4cd31675-0f0f-4430-ad42-c9f80ee39fb1"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_5_mapping/node-meta.json b/nodes/evaluation/BoxScale_5_mapping/node-meta.json deleted file mode 100644 index 699245f..0000000 --- a/nodes/evaluation/BoxScale_5_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "614eef05-ebf6-4e57-848b-d9ea32be697b"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_6/.gitignore b/nodes/evaluation/BoxScale_6/.gitignore deleted file mode 100644 index a99f0f9..0000000 --- a/nodes/evaluation/BoxScale_6/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/atoms.h5 -/energies.csv -/energy.png -/model diff --git a/nodes/evaluation/BoxScale_6/node-meta.json b/nodes/evaluation/BoxScale_6/node-meta.json deleted file mode 100644 index e143b69..0000000 --- a/nodes/evaluation/BoxScale_6/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "3476ed37-e9d0-42d8-923d-3f6f1d3f7cda"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_6_mapping/node-meta.json b/nodes/evaluation/BoxScale_6_mapping/node-meta.json deleted file mode 100644 index e5f379f..0000000 --- a/nodes/evaluation/BoxScale_6_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "9f19a409-699d-43d3-bece-dff6afa82366"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_7/.gitignore b/nodes/evaluation/BoxScale_7/.gitignore deleted file mode 100644 index a99f0f9..0000000 --- a/nodes/evaluation/BoxScale_7/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/atoms.h5 -/energies.csv -/energy.png -/model diff --git a/nodes/evaluation/BoxScale_7/node-meta.json b/nodes/evaluation/BoxScale_7/node-meta.json deleted file mode 100644 index 3dfdd78..0000000 --- a/nodes/evaluation/BoxScale_7/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "e8e6c377-34d4-4560-aa65-c28ffb098a4b"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_7_mapping/node-meta.json b/nodes/evaluation/BoxScale_7_mapping/node-meta.json deleted file mode 100644 index 8a3bb86..0000000 --- a/nodes/evaluation/BoxScale_7_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "b426b5ee-1b89-4a1d-b5c3-bc41fc313cfa"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_8/.gitignore b/nodes/evaluation/BoxScale_8/.gitignore deleted file mode 100644 index a76223f..0000000 --- a/nodes/evaluation/BoxScale_8/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/model -/energy.png -/energies.csv -/atoms.h5 diff --git a/nodes/evaluation/BoxScale_8/node-meta.json b/nodes/evaluation/BoxScale_8/node-meta.json deleted file mode 100644 index ff66a53..0000000 --- a/nodes/evaluation/BoxScale_8/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "f27ae472-b393-45a4-a5f2-e5cd908283ed"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_8_mapping/node-meta.json b/nodes/evaluation/BoxScale_8_mapping/node-meta.json deleted file mode 100644 index 94a4589..0000000 --- a/nodes/evaluation/BoxScale_8_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0e983708-8b07-4d7c-8392-8fa983db7004"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_9/.gitignore b/nodes/evaluation/BoxScale_9/.gitignore deleted file mode 100644 index 80cf9a5..0000000 --- a/nodes/evaluation/BoxScale_9/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/energies.csv -/model -/energy.png -/atoms.h5 diff --git a/nodes/evaluation/BoxScale_9/node-meta.json b/nodes/evaluation/BoxScale_9/node-meta.json deleted file mode 100644 index 0d064ef..0000000 --- a/nodes/evaluation/BoxScale_9/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1405db49-b5c2-4952-93cb-92aa1378bff3"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_9_mapping/node-meta.json b/nodes/evaluation/BoxScale_9_mapping/node-meta.json deleted file mode 100644 index 9b9e801..0000000 --- a/nodes/evaluation/BoxScale_9_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "27c16eed-f0a7-449f-a24b-056be7e3a981"} \ No newline at end of file diff --git a/nodes/evaluation/BoxScale_mapping/node-meta.json b/nodes/evaluation/BoxScale_mapping/node-meta.json deleted file mode 100644 index ca4370d..0000000 --- a/nodes/evaluation/BoxScale_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "26f42b97-d7ca-4eff-85b9-8559382eaba8"} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition/.gitignore b/nodes/evaluation/ForceDecomposition/.gitignore deleted file mode 100644 index d9fff87..0000000 --- a/nodes/evaluation/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/trans_force.png -/histogram.png -/vib_force.png -/rot_force.png diff --git a/nodes/evaluation/ForceDecomposition/node-meta.json b/nodes/evaluation/ForceDecomposition/node-meta.json deleted file mode 100644 index 62baf41..0000000 --- a/nodes/evaluation/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "d10c1b77-6640-48e9-b1b4-cb19fe96ef8b"} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition/rot_forces.json b/nodes/evaluation/ForceDecomposition/rot_forces.json deleted file mode 100644 index 0c381e7..0000000 --- a/nodes/evaluation/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.040366333440395384, - "mae": 0.017505311490413625, - "max": 3.0568925464151966, - "lp4": 9.55408160615598e-05, - "rrmse": 0.7114123181563734 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition/trans_forces.json b/nodes/evaluation/ForceDecomposition/trans_forces.json deleted file mode 100644 index 6da6fa3..0000000 --- a/nodes/evaluation/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.041999362439578476, - "mae": 0.016780462185624002, - "max": 3.0423483041569184, - "lp4": 9.422162252705949e-05, - "rrmse": 0.7162024663771629 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition/vib_forces.json b/nodes/evaluation/ForceDecomposition/vib_forces.json deleted file mode 100644 index 6e9083d..0000000 --- a/nodes/evaluation/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.42083257474752417, - "mae": 0.26994718971260795, - "max": 4.3037955923151205, - "lp4": 0.00033086408962954824, - "rrmse": 0.6222732549892224 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index e15c8d9..0000000 --- a/nodes/evaluation/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0493467092265448, - "rot": 0.013893219105477105, - "trans": 0.01629428847747837 - }, - "trans": { - "vib": 0.041207879703056415, - "rot": 0.009927323697535635, - "trans": 0.025048427569297767 - }, - "rot": { - "vib": 0.03742818675468083, - "rot": 0.02026197522426349, - "trans": 0.027693955172544235 - }, - "vib": { - "vib": 0.10601693011520665, - "rot": 0.012681764671796866, - "trans": 0.010859011227457211 - } -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_1/.gitignore b/nodes/evaluation/ForceDecomposition_1/.gitignore deleted file mode 100644 index 0db29be..0000000 --- a/nodes/evaluation/ForceDecomposition_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/trans_force.png -/vib_force.png -/histogram.png -/rot_force.png diff --git a/nodes/evaluation/ForceDecomposition_1/node-meta.json b/nodes/evaluation/ForceDecomposition_1/node-meta.json deleted file mode 100644 index 9d8c316..0000000 --- a/nodes/evaluation/ForceDecomposition_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ac12b93c-27e9-4502-b1f4-a962166eb382"} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_1/rot_forces.json b/nodes/evaluation/ForceDecomposition_1/rot_forces.json deleted file mode 100644 index ca195ac..0000000 --- a/nodes/evaluation/ForceDecomposition_1/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03720988134960176, - "mae": 0.015362931606102612, - "max": 3.097088722729634, - "lp4": 9.571247573477537e-05, - "rrmse": 0.6557833147846212 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_1/trans_forces.json b/nodes/evaluation/ForceDecomposition_1/trans_forces.json deleted file mode 100644 index ba25d50..0000000 --- a/nodes/evaluation/ForceDecomposition_1/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.04052624074040303, - "mae": 0.015784167893319892, - "max": 3.044867170546186, - "lp4": 9.433993478588887e-05, - "rrmse": 0.6910817661346056 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_1/vib_forces.json b/nodes/evaluation/ForceDecomposition_1/vib_forces.json deleted file mode 100644 index 4b547e2..0000000 --- a/nodes/evaluation/ForceDecomposition_1/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.11068443874488641, - "mae": 0.07193898026198173, - "max": 3.5394476889045112, - "lp4": 0.0001301750894139637, - "rrmse": 0.16366595674243462 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json deleted file mode 100644 index 6b97438..0000000 --- a/nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0025435253698903562, - "rot": 0.007780641663335934, - "trans": 0.012745372134929035 - }, - "trans": { - "vib": 0.002835746882861542, - "rot": 0.005115804740684083, - "trans": 0.019040026615376196 - }, - "rot": { - "vib": 0.002860876250325501, - "rot": 0.01297359184904638, - "trans": 0.02409425039229937 - }, - "vib": { - "vib": 0.005640706963058822, - "rot": 0.006684889148843045, - "trans": 0.008260842896961298 - } -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_10/.gitignore b/nodes/evaluation/ForceDecomposition_10/.gitignore deleted file mode 100644 index 4d02f73..0000000 --- a/nodes/evaluation/ForceDecomposition_10/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/vib_force.png -/trans_force.png -/histogram.png -/rot_force.png diff --git a/nodes/evaluation/ForceDecomposition_10/node-meta.json b/nodes/evaluation/ForceDecomposition_10/node-meta.json deleted file mode 100644 index 854e751..0000000 --- a/nodes/evaluation/ForceDecomposition_10/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "36083523-3ca2-4b5b-b115-129db7c0ec0f"} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_10/rot_forces.json b/nodes/evaluation/ForceDecomposition_10/rot_forces.json deleted file mode 100644 index bcd2a90..0000000 --- a/nodes/evaluation/ForceDecomposition_10/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03301634241646979, - "mae": 0.011961610505112444, - "max": 3.0742348623941536, - "lp4": 9.559721771623042e-05, - "rrmse": 0.5818767941910779 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_10/trans_forces.json b/nodes/evaluation/ForceDecomposition_10/trans_forces.json deleted file mode 100644 index 3fd8bbd..0000000 --- a/nodes/evaluation/ForceDecomposition_10/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03576320761029953, - "mae": 0.012920315911062507, - "max": 2.9974116720062436, - "lp4": 9.296148594356693e-05, - "rrmse": 0.6098591980510102 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_10/vib_forces.json b/nodes/evaluation/ForceDecomposition_10/vib_forces.json deleted file mode 100644 index bbe9c01..0000000 --- a/nodes/evaluation/ForceDecomposition_10/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.07662138440622043, - "mae": 0.04046213339340476, - "max": 3.477835744004354, - "lp4": 0.00012555793016657152, - "rrmse": 0.11329787934036288 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json deleted file mode 100644 index 3838326..0000000 --- a/nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0013358237879097475, - "rot": 0.010677805836989898, - "trans": 0.015971895300677483 - }, - "trans": { - "vib": 0.002656647079733444, - "rot": 0.007416965980917415, - "trans": 0.023729446086629385 - }, - "rot": { - "vib": 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b/nodes/evaluation/ForceDecomposition_11/rot_forces.json deleted file mode 100644 index 8c0006d..0000000 --- a/nodes/evaluation/ForceDecomposition_11/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03291378218855123, - "mae": 0.011843032969461096, - "max": 3.0565498700950844, - "lp4": 9.534776551154881e-05, - "rrmse": 0.5800692827508347 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_11/trans_forces.json b/nodes/evaluation/ForceDecomposition_11/trans_forces.json deleted file mode 100644 index fb8353e..0000000 --- a/nodes/evaluation/ForceDecomposition_11/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03561047753848682, - "mae": 0.012798633340455341, - "max": 3.004259458630517, - "lp4": 9.314040715166665e-05, - "rrmse": 0.6072547381790397 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_11/vib_forces.json b/nodes/evaluation/ForceDecomposition_11/vib_forces.json deleted file mode 100644 index fee79a0..0000000 --- a/nodes/evaluation/ForceDecomposition_11/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0764134977034776, - "mae": 0.04040285278254241, - "max": 3.481317712750193, - "lp4": 0.00012566647893625833, - "rrmse": 0.11299048313829282 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json deleted file mode 100644 index 9180ee2..0000000 --- a/nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0013803604299808528, - "rot": 0.010315660315283179, - "trans": 0.015595769927743086 - }, - "trans": { - "vib": 0.002636747101608102, - "rot": 0.006646742590591393, - "trans": 0.02417106594695307 - }, - "rot": { - "vib": 0.0014915737370921923, - "rot": 0.014724959388377683, - "trans": 0.025995981219598535 - }, - "vib": { - "vib": 0.0039602997268186535, - "rot": 0.007884264253433814, - 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index 7144af6..0000000 --- a/nodes/evaluation/ForceDecomposition_13/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/trans_force.png -/rot_force.png -/vib_force.png -/histogram.png diff --git a/nodes/evaluation/ForceDecomposition_13/node-meta.json b/nodes/evaluation/ForceDecomposition_13/node-meta.json deleted file mode 100644 index a10aa54..0000000 --- a/nodes/evaluation/ForceDecomposition_13/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "d14d91b2-d056-484b-832e-ba8722a2fdaa"} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_13/rot_forces.json b/nodes/evaluation/ForceDecomposition_13/rot_forces.json deleted file mode 100644 index 616f826..0000000 --- a/nodes/evaluation/ForceDecomposition_13/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.033107417830903964, - "mae": 0.011950333727830562, - "max": 3.0649679175199758, - "lp4": 9.568614347110245e-05, - "rrmse": 0.5834818984001421 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_13/trans_forces.json b/nodes/evaluation/ForceDecomposition_13/trans_forces.json deleted file mode 100644 index 0287729..0000000 --- a/nodes/evaluation/ForceDecomposition_13/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03584734965879761, - "mae": 0.012975129850203784, - "max": 3.014954248588586, - "lp4": 9.337060014703886e-05, - "rrmse": 0.611294047038231 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_13/vib_forces.json b/nodes/evaluation/ForceDecomposition_13/vib_forces.json deleted file mode 100644 index 294488c..0000000 --- a/nodes/evaluation/ForceDecomposition_13/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.07722412973686142, - "mae": 0.04097237475544262, - "max": 3.50396855370986, - "lp4": 0.00012591597702446946, - "rrmse": 0.11418914185504 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_13/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition_13/wasserstein_distance.json deleted file mode 100644 index 1219efe..0000000 --- a/nodes/evaluation/ForceDecomposition_13/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.001448076472948575, - "rot": 0.010162022821225759, - "trans": 0.015877863957443866 - }, - "trans": { - "vib": 0.002353172413321944, - "rot": 0.007017590889637266, - "trans": 0.024847716868045537 - }, - "rot": { - "vib": 0.001970189758679458, - "rot": 0.014617182924418808, - "trans": 0.022650972532295525 - }, - "vib": { - "vib": 0.0038676118608718334, - "rot": 0.007893561734864763, - "trans": 0.012735466132815381 - } -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_2/.gitignore b/nodes/evaluation/ForceDecomposition_2/.gitignore deleted file mode 100644 index e8921b5..0000000 --- a/nodes/evaluation/ForceDecomposition_2/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/trans_force.png -/histogram.png -/rot_force.png -/vib_force.png diff --git a/nodes/evaluation/ForceDecomposition_2/node-meta.json b/nodes/evaluation/ForceDecomposition_2/node-meta.json deleted file mode 100644 index f1e9d8c..0000000 --- a/nodes/evaluation/ForceDecomposition_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "f141fbdb-15b1-458a-9527-effc045f1b17"} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_2/rot_forces.json b/nodes/evaluation/ForceDecomposition_2/rot_forces.json deleted file mode 100644 index 0e3dc63..0000000 --- a/nodes/evaluation/ForceDecomposition_2/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.035896240885843846, - "mae": 0.014363222874794107, - "max": 3.0944661724146214, - "lp4": 9.577525055785018e-05, - "rrmse": 0.6326318435486725 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_2/trans_forces.json b/nodes/evaluation/ForceDecomposition_2/trans_forces.json deleted file mode 100644 index 2bc4736..0000000 --- a/nodes/evaluation/ForceDecomposition_2/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03986556223652587, - "mae": 0.01529526764862881, - "max": 3.048936529211379, - "lp4": 9.419754488361282e-05, - "rrmse": 0.6798154147789172 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_2/vib_forces.json b/nodes/evaluation/ForceDecomposition_2/vib_forces.json deleted file mode 100644 index 4cb2ac5..0000000 --- a/nodes/evaluation/ForceDecomposition_2/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.10065619767801336, - "mae": 0.06233460220475715, - "max": 3.495573321482469, - "lp4": 0.0001290692040250344, - "rrmse": 0.14883747961172883 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json deleted file mode 100644 index f3491f7..0000000 --- a/nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json +++ /dev/null @@ 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a/nodes/evaluation/ForceDecomposition_3/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ff7b3cd4-d6f4-417f-8483-3ea1b7a57cc6"} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_3/rot_forces.json b/nodes/evaluation/ForceDecomposition_3/rot_forces.json deleted file mode 100644 index 357ef52..0000000 --- a/nodes/evaluation/ForceDecomposition_3/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03539207895752754, - "mae": 0.013915879517515585, - "max": 3.082264445894516, - "lp4": 9.58705019051467e-05, - "rrmse": 0.6237465429632404 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_3/trans_forces.json b/nodes/evaluation/ForceDecomposition_3/trans_forces.json deleted file mode 100644 index aeef3b4..0000000 --- a/nodes/evaluation/ForceDecomposition_3/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03893802377382909, - "mae": 0.014865688636247845, - "max": 3.0339489787730733, - "lp4": 9.388611646790155e-05, - "rrmse": 0.6639983809942067 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_3/vib_forces.json b/nodes/evaluation/ForceDecomposition_3/vib_forces.json deleted file mode 100644 index d75f45a..0000000 --- a/nodes/evaluation/ForceDecomposition_3/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.09616474089964444, - "mae": 0.05962828267815297, - "max": 3.4991229369424213, - "lp4": 0.00012827846579327847, - "rrmse": 0.142196089194659 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json deleted file mode 100644 index 632d1e4..0000000 --- a/nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0018329532123555876, - "rot": 0.009547472844996126, - "trans": 0.012987171730998351 - }, - "trans": { - "vib": 0.0025173472328560336, - "rot": 0.005201385117386988, - "trans": 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b/nodes/evaluation/ForceDecomposition_4/rot_forces.json deleted file mode 100644 index 43de3c0..0000000 --- a/nodes/evaluation/ForceDecomposition_4/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03497220145980425, - "mae": 0.0135993436275357, - "max": 3.0917661040737494, - "lp4": 9.604501335554474e-05, - "rrmse": 0.6163466629509008 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_4/trans_forces.json b/nodes/evaluation/ForceDecomposition_4/trans_forces.json deleted file mode 100644 index ea0cbbb..0000000 --- a/nodes/evaluation/ForceDecomposition_4/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03831709634838235, - "mae": 0.014508947486681802, - "max": 3.0406969188645614, - "lp4": 9.396120846790417e-05, - "rrmse": 0.6534098927954644 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_4/vib_forces.json b/nodes/evaluation/ForceDecomposition_4/vib_forces.json deleted file mode 100644 index ca7c004..0000000 --- a/nodes/evaluation/ForceDecomposition_4/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.09273632423869442, - "mae": 0.056066873623389524, - "max": 3.504407435816243, - "lp4": 0.00012791800067316351, - "rrmse": 0.13712658620680554 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json deleted file mode 100644 index 4f9fef0..0000000 --- a/nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0015668029876453157, - "rot": 0.008932922868766478, - "trans": 0.013658840679807202 - }, - "trans": { - "vib": 0.0022934724789459124, - "rot": 0.005325001217068916, - "trans": 0.019434524035308244 - }, - "rot": { - "vib": 0.0024017829331280036, - "rot": 0.014132188836604007, - "trans": 0.024026331434181532 - }, - "vib": { - "vib": 0.004111970780186173, - "rot": 0.007075383368942375, - "trans": 0.010115091235392148 - } -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_5/.gitignore b/nodes/evaluation/ForceDecomposition_5/.gitignore deleted file mode 100644 index b5b01a3..0000000 --- a/nodes/evaluation/ForceDecomposition_5/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/histogram.png -/vib_force.png -/rot_force.png -/trans_force.png diff --git a/nodes/evaluation/ForceDecomposition_5/node-meta.json b/nodes/evaluation/ForceDecomposition_5/node-meta.json deleted file mode 100644 index eb3b1a8..0000000 --- a/nodes/evaluation/ForceDecomposition_5/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "46575506-38ed-4f72-b64b-834d891e17a0"} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_5/rot_forces.json b/nodes/evaluation/ForceDecomposition_5/rot_forces.json deleted file mode 100644 index 343d552..0000000 --- a/nodes/evaluation/ForceDecomposition_5/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03556381495487042, - "mae": 0.013939673881910537, - "max": 3.0818287074705872, - "lp4": 9.619897636870669e-05, - "rrmse": 0.6267732014077334 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_5/trans_forces.json b/nodes/evaluation/ForceDecomposition_5/trans_forces.json deleted file mode 100644 index c9c7e14..0000000 --- a/nodes/evaluation/ForceDecomposition_5/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.038808270659020046, - "mae": 0.014705226234369003, - "max": 3.040167078240125, - "lp4": 9.396623798858685e-05, - "rrmse": 0.6617857402432894 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_5/vib_forces.json b/nodes/evaluation/ForceDecomposition_5/vib_forces.json deleted file mode 100644 index d5c6af2..0000000 --- a/nodes/evaluation/ForceDecomposition_5/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.09786754817755083, - "mae": 0.05934766258568793, - "max": 3.4970306451262934, - "lp4": 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db2a3b1..0000000 --- a/nodes/evaluation/ForceDecomposition_6/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/histogram.png -/rot_force.png -/vib_force.png -/trans_force.png diff --git a/nodes/evaluation/ForceDecomposition_6/node-meta.json b/nodes/evaluation/ForceDecomposition_6/node-meta.json deleted file mode 100644 index 42b2e9f..0000000 --- a/nodes/evaluation/ForceDecomposition_6/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "9b62116b-4e22-4ab0-8aae-8e6846b80e33"} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_6/rot_forces.json b/nodes/evaluation/ForceDecomposition_6/rot_forces.json deleted file mode 100644 index 96eff1a..0000000 --- a/nodes/evaluation/ForceDecomposition_6/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03455391610451963, - "mae": 0.013261192041712933, - "max": 3.0801953159185382, - "lp4": 9.607252467153956e-05, - "rrmse": 0.6089748427014028 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_6/trans_forces.json b/nodes/evaluation/ForceDecomposition_6/trans_forces.json deleted file mode 100644 index f771072..0000000 --- a/nodes/evaluation/ForceDecomposition_6/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03767507835171708, - "mae": 0.014106879237707686, - "max": 3.027262187337043, - "lp4": 9.342499902128381e-05, - "rrmse": 0.642461753443785 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_6/vib_forces.json b/nodes/evaluation/ForceDecomposition_6/vib_forces.json deleted file mode 100644 index 8bbe383..0000000 --- a/nodes/evaluation/ForceDecomposition_6/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.09336833846124931, - "mae": 0.05557250674540552, - "max": 3.496341252218069, - "lp4": 0.00012738560563248542, - "rrmse": 0.13806112780616878 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json deleted file mode 100644 index f7aa865..0000000 --- a/nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.0017190069098228424, - "rot": 0.012027620963351434, - "trans": 0.016777878242679706 - }, - "trans": { - "vib": 0.002452672303948666, - "rot": 0.008729198423695118, - "trans": 0.026176009517754912 - }, - "rot": { - "vib": 0.0024597736679318953, - "rot": 0.01851060768493222, - "trans": 0.019509720719346004 - }, - "vib": { - "vib": 0.004019282914239352, - "rot": 0.010599128831267181, - "trans": 0.011902719873041034 - } -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_7/.gitignore b/nodes/evaluation/ForceDecomposition_7/.gitignore deleted file mode 100644 index b5b01a3..0000000 --- a/nodes/evaluation/ForceDecomposition_7/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/histogram.png -/vib_force.png -/rot_force.png -/trans_force.png diff --git a/nodes/evaluation/ForceDecomposition_7/node-meta.json b/nodes/evaluation/ForceDecomposition_7/node-meta.json deleted file mode 100644 index c5f3da7..0000000 --- a/nodes/evaluation/ForceDecomposition_7/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "06d116e0-3181-4657-a272-e3edbed54ac0"} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_7/rot_forces.json b/nodes/evaluation/ForceDecomposition_7/rot_forces.json deleted file mode 100644 index e94035c..0000000 --- a/nodes/evaluation/ForceDecomposition_7/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.033717593107598975, - "mae": 0.012437909046823521, - "max": 3.06875842861954, - "lp4": 9.58987058955979e-05, - "rrmse": 0.5942355678835564 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_7/trans_forces.json b/nodes/evaluation/ForceDecomposition_7/trans_forces.json deleted file mode 100644 index b8ccda9..0000000 --- a/nodes/evaluation/ForceDecomposition_7/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03638102729270422, - "mae": 0.013309810152092066, - "max": 2.9933875607058344, - "lp4": 9.290804990861419e-05, - "rrmse": 0.6203946908445297 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_7/vib_forces.json b/nodes/evaluation/ForceDecomposition_7/vib_forces.json deleted file mode 100644 index 418dd22..0000000 --- a/nodes/evaluation/ForceDecomposition_7/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.08162591901045507, - "mae": 0.04614358037716202, - "max": 3.487246258499213, - "lp4": 0.00012573858811504253, - "rrmse": 0.12069794346266052 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json deleted file mode 100644 index ab3d1ed..0000000 --- a/nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json +++ /dev/null @@ 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a/nodes/evaluation/ForceDecomposition_8/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "c3cec0cb-556c-4b47-8de7-a4b5b8870f77"} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_8/rot_forces.json b/nodes/evaluation/ForceDecomposition_8/rot_forces.json deleted file mode 100644 index 9ea3313..0000000 --- a/nodes/evaluation/ForceDecomposition_8/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03360537804681345, - "mae": 0.012410615673774626, - "max": 3.050125049163261, - "lp4": 9.5443871922603e-05, - "rrmse": 0.5922579006118095 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_8/trans_forces.json b/nodes/evaluation/ForceDecomposition_8/trans_forces.json deleted file mode 100644 index 6e4f0cb..0000000 --- a/nodes/evaluation/ForceDecomposition_8/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03629911721463199, - "mae": 0.013288751432670508, - "max": 3.010577271430463, - "lp4": 9.315286101588495e-05, - "rrmse": 0.6189979029761217 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_8/vib_forces.json b/nodes/evaluation/ForceDecomposition_8/vib_forces.json deleted file mode 100644 index 7abade0..0000000 --- a/nodes/evaluation/ForceDecomposition_8/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.08116780798215717, - "mae": 0.04519722975218862, - "max": 3.489718147062682, - "lp4": 0.0001257316612562416, - "rrmse": 0.12002054761017353 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json deleted file mode 100644 index 8727df1..0000000 --- a/nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.001189651974921855, - "rot": 0.011149692425880521, - "trans": 0.016186824085211417 - }, - "trans": { - "vib": 0.0026218221180140957, - "rot": 0.008396385847628338, - "trans": 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b/nodes/evaluation/ForceDecomposition_9/rot_forces.json deleted file mode 100644 index ac87bc0..0000000 --- a/nodes/evaluation/ForceDecomposition_9/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.033107133205993414, - "mae": 0.012037747484827454, - "max": 3.0705055455683605, - "lp4": 9.548185425777941e-05, - "rrmse": 0.5834768821985166 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_9/trans_forces.json b/nodes/evaluation/ForceDecomposition_9/trans_forces.json deleted file mode 100644 index fc90209..0000000 --- a/nodes/evaluation/ForceDecomposition_9/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.035806198730265484, - "mae": 0.012923830901047265, - "max": 3.006477281516109, - "lp4": 9.31852108942894e-05, - "rrmse": 0.6105923126595052 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_9/vib_forces.json b/nodes/evaluation/ForceDecomposition_9/vib_forces.json deleted file mode 100644 index 41c1602..0000000 --- a/nodes/evaluation/ForceDecomposition_9/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.07703568236934272, - "mae": 0.04072430389961758, - "max": 3.4938469120695843, - "lp4": 0.00012570931280333177, - "rrmse": 0.11391049004950815 -} \ No newline at end of file diff --git a/nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json b/nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json deleted file mode 100644 index a3d1355..0000000 --- a/nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.001301220347274264, - "rot": 0.0102937121018464, - "trans": 0.016240556281344888 - }, - "trans": { - "vib": 0.0028208218992675357, - "rot": 0.007245805227511661, - "trans": 0.02394653119558262 - }, - "rot": { - "vib": 0.0015735709123270763, - "rot": 0.015587171100048465, - "trans": 0.025401690336067557 - }, - "vib": { - "vib": 0.004158268146318217, - "rot": 0.00844211313928998, - "trans": 0.013046358069797766 - } -} \ No newline at end of file diff --git a/nodes/evaluation/Prediction/.gitignore b/nodes/evaluation/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction/node-meta.json b/nodes/evaluation/Prediction/node-meta.json deleted file mode 100644 index a5796d3..0000000 --- a/nodes/evaluation/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "7b0173a5-6ea2-4a22-b1b4-56591aaee24d"} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics/.gitignore b/nodes/evaluation/PredictionMetrics/.gitignore deleted file mode 100644 index ba892e0..0000000 --- a/nodes/evaluation/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_hydrostatic_df.csv -/forces_df.csv -/stress_df.csv -/stress_deviatoric_df.csv -/energy_df.csv -/plots diff --git a/nodes/evaluation/PredictionMetrics/deviat_stress.json b/nodes/evaluation/PredictionMetrics/deviat_stress.json deleted file mode 100644 index ce8449e..0000000 --- a/nodes/evaluation/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0008958424876950576, - "mae": 0.0006517935896199335, - "max": 0.004429733678528024, - "lp4": 8.0856647441446e-06, - "rrmse": 0.5040796172556993 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics/energy.json b/nodes/evaluation/PredictionMetrics/energy.json deleted file mode 100644 index 975ef9d..0000000 --- a/nodes/evaluation/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 3.7590635999759114, - "mae": 3.0699706685032218, - "max": 8.276383592885395, - "lp4": 0.14227240477363579, - "rrmse": 0.8728818455569717 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics/forces.json b/nodes/evaluation/PredictionMetrics/forces.json deleted file mode 100644 index e6bc63e..0000000 --- a/nodes/evaluation/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.6626103741422764, - "mae": 0.45330880230665993, - "max": 7.763492049421743, - "lp4": 0.00037033920966919197, - "rrmse": 0.8889281148997755 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics/hydro_stress.json b/nodes/evaluation/PredictionMetrics/hydro_stress.json deleted file mode 100644 index e33f636..0000000 --- a/nodes/evaluation/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.005873691162608593, - "mae": 0.0049178625314454105, - "max": 0.01422756482230595, - "lp4": 0.00023093607871040023, - "rrmse": 0.6744873323844149 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics/node-meta.json b/nodes/evaluation/PredictionMetrics/node-meta.json deleted file mode 100644 index fc722b3..0000000 --- a/nodes/evaluation/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "4fc43444-5211-4fc4-b946-58c8467d92e2"} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics/stress.json b/nodes/evaluation/PredictionMetrics/stress.json deleted file mode 100644 index fba3209..0000000 --- a/nodes/evaluation/PredictionMetrics/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0035075085726664207, - "mae": 0.0020537097714359433, - "max": 0.015902490189040237, - "lp4": 3.489547301059962e-05, - "rrmse": 0.6238887186072615 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_1/.gitignore b/nodes/evaluation/PredictionMetrics_1/.gitignore deleted file mode 100644 index 354255f..0000000 --- a/nodes/evaluation/PredictionMetrics_1/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_hydrostatic_df.csv -/stress_df.csv -/plots -/stress_deviatoric_df.csv -/forces_df.csv -/energy_df.csv diff --git a/nodes/evaluation/PredictionMetrics_1/deviat_stress.json b/nodes/evaluation/PredictionMetrics_1/deviat_stress.json deleted file mode 100644 index 7f85bb7..0000000 --- a/nodes/evaluation/PredictionMetrics_1/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0003372108514643687, - "mae": 0.0002504678990761806, - "max": 0.0018570981211463097, - "lp4": 3.0365661446115966e-06, - "rrmse": 0.18974442413194464 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_1/energy.json b/nodes/evaluation/PredictionMetrics_1/energy.json deleted file mode 100644 index 90119a9..0000000 --- a/nodes/evaluation/PredictionMetrics_1/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 2.6023216997879017, - "mae": 1.7119653581927803, - "max": 6.410397587649641, - "lp4": 0.1137456131982279, - "rrmse": 0.6042779824364705 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_1/forces.json b/nodes/evaluation/PredictionMetrics_1/forces.json deleted file mode 100644 index b14bfcb..0000000 --- a/nodes/evaluation/PredictionMetrics_1/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - 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a/nodes/evaluation/PredictionMetrics_1/stress.json b/nodes/evaluation/PredictionMetrics_1/stress.json deleted file mode 100644 index 7a63066..0000000 --- a/nodes/evaluation/PredictionMetrics_1/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0021345442262586203, - "mae": 0.0012702732767518072, - "max": 0.008699068409597645, - "lp4": 1.952637259607534e-05, - "rrmse": 0.37967635275617934 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_10/.gitignore b/nodes/evaluation/PredictionMetrics_10/.gitignore deleted file mode 100644 index d518bbc..0000000 --- a/nodes/evaluation/PredictionMetrics_10/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_df.csv -/plots -/energy_df.csv -/forces_df.csv -/stress_deviatoric_df.csv -/stress_hydrostatic_df.csv diff --git a/nodes/evaluation/PredictionMetrics_10/deviat_stress.json b/nodes/evaluation/PredictionMetrics_10/deviat_stress.json deleted file mode 100644 index 78e9bd5..0000000 --- a/nodes/evaluation/PredictionMetrics_10/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.00018186262128195562, - "mae": 0.00013369045051883922, - "max": 0.0008153789673360232, - "lp4": 1.5859595105518591e-06, - "rrmse": 0.10233187394895218 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_10/energy.json b/nodes/evaluation/PredictionMetrics_10/energy.json deleted file mode 100644 index e5f2630..0000000 --- a/nodes/evaluation/PredictionMetrics_10/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.7497884294924453, - "mae": 0.6374255304708467, - "max": 1.564736035099486, - "lp4": 0.027728258376442452, - "rrmse": 0.17410631416739605 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_10/forces.json b/nodes/evaluation/PredictionMetrics_10/forces.json deleted file mode 100644 index 98626e5..0000000 --- a/nodes/evaluation/PredictionMetrics_10/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.10656150693576585, - "mae": 0.043863913383253066, - "max": 7.689762710357312, - "lp4": 0.0002354733205408798, - "rrmse": 0.1429580990244957 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_10/hydro_stress.json b/nodes/evaluation/PredictionMetrics_10/hydro_stress.json deleted file mode 100644 index 4c85f45..0000000 --- a/nodes/evaluation/PredictionMetrics_10/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0014154747949904907, - "mae": 0.0013639362879699348, - "max": 0.0029958841206278414, - "lp4": 4.643884445292779e-05, - "rrmse": 0.16254171220444413 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_10/node-meta.json b/nodes/evaluation/PredictionMetrics_10/node-meta.json deleted file mode 100644 index 7f3ef5e..0000000 --- a/nodes/evaluation/PredictionMetrics_10/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "7ecc2256-25ac-4c78-a320-6af2aca9dcf4"} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_10/stress.json b/nodes/evaluation/PredictionMetrics_10/stress.json deleted file mode 100644 index a114ee1..0000000 --- a/nodes/evaluation/PredictionMetrics_10/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0008372158093570228, - "mae": 0.000537423604465211, - "max": 0.0030819756875030556, - "lp4": 6.920553322005328e-06, - "rrmse": 0.14891752583812431 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_11/.gitignore b/nodes/evaluation/PredictionMetrics_11/.gitignore deleted file mode 100644 index 98ff33f..0000000 --- a/nodes/evaluation/PredictionMetrics_11/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_df.csv -/stress_hydrostatic_df.csv -/energy_df.csv -/stress_deviatoric_df.csv -/forces_df.csv -/plots diff --git a/nodes/evaluation/PredictionMetrics_11/deviat_stress.json b/nodes/evaluation/PredictionMetrics_11/deviat_stress.json deleted file mode 100644 index 23c3ba3..0000000 --- a/nodes/evaluation/PredictionMetrics_11/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.00018640792628079372, - "mae": 0.00013461515449457985, - "max": 0.0010318512771118043, - "lp4": 1.6923154183336311e-06, - "rrmse": 0.10488946151104674 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_11/energy.json b/nodes/evaluation/PredictionMetrics_11/energy.json deleted file mode 100644 index 1e745e5..0000000 --- a/nodes/evaluation/PredictionMetrics_11/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 1.1913057479899445, - "mae": 1.029000134109672, - "max": 2.266084354632767, - "lp4": 0.04344655482823466, - "rrmse": 0.2766298393926495 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_11/forces.json b/nodes/evaluation/PredictionMetrics_11/forces.json deleted file mode 100644 index d670ab1..0000000 --- a/nodes/evaluation/PredictionMetrics_11/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.10624899662796392, - 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a/nodes/evaluation/PredictionMetrics_11/stress.json b/nodes/evaluation/PredictionMetrics_11/stress.json deleted file mode 100644 index 889fee2..0000000 --- a/nodes/evaluation/PredictionMetrics_11/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0005997319562358944, - "mae": 0.0003947443454679783, - "max": 0.0026553457704314672, - "lp4": 5.153293611205803e-06, - "rrmse": 0.10667571979714251 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_12/.gitignore b/nodes/evaluation/PredictionMetrics_12/.gitignore deleted file mode 100644 index b4afa89..0000000 --- a/nodes/evaluation/PredictionMetrics_12/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_deviatoric_df.csv -/forces_df.csv -/plots -/stress_df.csv -/stress_hydrostatic_df.csv -/energy_df.csv diff --git a/nodes/evaluation/PredictionMetrics_12/deviat_stress.json b/nodes/evaluation/PredictionMetrics_12/deviat_stress.json deleted file mode 100644 index 22389a8..0000000 --- a/nodes/evaluation/PredictionMetrics_12/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.00019252029147081152, - "mae": 0.00013906159070986053, - "max": 0.0010230487975529572, - "lp4": 1.751933731219452e-06, - "rrmse": 0.10832881468733864 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_12/energy.json b/nodes/evaluation/PredictionMetrics_12/energy.json deleted file mode 100644 index f595d79..0000000 --- a/nodes/evaluation/PredictionMetrics_12/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.5857467730311742, - "mae": 0.48687404675237345, - "max": 1.3426198177839979, - "lp4": 0.02265189527272359, - "rrmse": 0.13601465116891565 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_12/forces.json b/nodes/evaluation/PredictionMetrics_12/forces.json deleted file mode 100644 index c9cf474..0000000 --- a/nodes/evaluation/PredictionMetrics_12/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.10555132650274753, 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a/nodes/evaluation/PredictionMetrics_12/stress.json b/nodes/evaluation/PredictionMetrics_12/stress.json deleted file mode 100644 index cdb2bca..0000000 --- a/nodes/evaluation/PredictionMetrics_12/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0005469184172979179, - "mae": 0.00036669783467145145, - "max": 0.0024870444898021957, - "lp4": 4.739832077582448e-06, - "rrmse": 0.09728165262652963 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_13/.gitignore b/nodes/evaluation/PredictionMetrics_13/.gitignore deleted file mode 100644 index 72deb05..0000000 --- a/nodes/evaluation/PredictionMetrics_13/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_df.csv -/plots -/energy_df.csv -/stress_hydrostatic_df.csv -/forces_df.csv -/stress_deviatoric_df.csv diff --git a/nodes/evaluation/PredictionMetrics_13/deviat_stress.json b/nodes/evaluation/PredictionMetrics_13/deviat_stress.json deleted file mode 100644 index 99dabe5..0000000 --- a/nodes/evaluation/PredictionMetrics_13/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.00020788560505151992, - "mae": 0.000153628724190962, - "max": 0.0008922621686422399, - "lp4": 1.836875936204927e-06, - "rrmse": 0.11697468881718207 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_13/energy.json b/nodes/evaluation/PredictionMetrics_13/energy.json deleted file mode 100644 index 3dc6ee8..0000000 --- a/nodes/evaluation/PredictionMetrics_13/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 1.2068038941048902, - "mae": 1.1622730837186932, - "max": 1.9260827311591129, - "lp4": 0.03914534372734989, - "rrmse": 0.2802286213828271 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_13/forces.json b/nodes/evaluation/PredictionMetrics_13/forces.json deleted file mode 100644 index 58fda74..0000000 --- a/nodes/evaluation/PredictionMetrics_13/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.10708829256603812, - 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a/nodes/evaluation/PredictionMetrics_13/stress.json b/nodes/evaluation/PredictionMetrics_13/stress.json deleted file mode 100644 index 84dba9d..0000000 --- a/nodes/evaluation/PredictionMetrics_13/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.00034867552086889316, - "mae": 0.00023957116587333303, - "max": 0.002123197301155954, - "lp4": 3.4898951139964955e-06, - "rrmse": 0.06201972694231863 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_2/.gitignore b/nodes/evaluation/PredictionMetrics_2/.gitignore deleted file mode 100644 index d52ff63..0000000 --- a/nodes/evaluation/PredictionMetrics_2/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_deviatoric_df.csv -/forces_df.csv -/energy_df.csv -/plots -/stress_hydrostatic_df.csv -/stress_df.csv diff --git a/nodes/evaluation/PredictionMetrics_2/deviat_stress.json b/nodes/evaluation/PredictionMetrics_2/deviat_stress.json deleted file mode 100644 index e49d6fa..0000000 --- a/nodes/evaluation/PredictionMetrics_2/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.00028904862107984497, - "mae": 0.00021577139290921075, - "max": 0.001301683099565444, - "lp4": 2.5079653326929094e-06, - "rrmse": 0.16264412581848092 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_2/energy.json b/nodes/evaluation/PredictionMetrics_2/energy.json deleted file mode 100644 index abedaab..0000000 --- a/nodes/evaluation/PredictionMetrics_2/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 3.43055433443165, - "mae": 2.626289179592554, - "max": 8.420787705261318, - "lp4": 0.14411381377617735, - "rrmse": 0.7965996102703226 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_2/forces.json b/nodes/evaluation/PredictionMetrics_2/forces.json deleted file mode 100644 index 8c54d01..0000000 --- a/nodes/evaluation/PredictionMetrics_2/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.13065526847366402, - "mae": 0.07030500788624545, - "max": 7.66785975342117, - "lp4": 0.00023546368791197317, - "rrmse": 0.17528119999081068 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_2/hydro_stress.json b/nodes/evaluation/PredictionMetrics_2/hydro_stress.json deleted file mode 100644 index af06e50..0000000 --- a/nodes/evaluation/PredictionMetrics_2/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.005886911009365459, - "mae": 0.004621421147503223, - "max": 0.014798408326237515, - "lp4": 0.0002506390593611009, - "rrmse": 0.6760053929917433 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_2/node-meta.json b/nodes/evaluation/PredictionMetrics_2/node-meta.json deleted file mode 100644 index f61a17f..0000000 --- a/nodes/evaluation/PredictionMetrics_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "8e9719f9-f000-420e-b18e-9b0a4d93db94"} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_2/stress.json b/nodes/evaluation/PredictionMetrics_2/stress.json deleted file mode 100644 index a7111f0..0000000 --- a/nodes/evaluation/PredictionMetrics_2/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0034110784486353052, - "mae": 0.0016755320498817038, - "max": 0.01548974082219096, - "lp4": 3.676936097538537e-05, - "rrmse": 0.606736467865597 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_3/.gitignore b/nodes/evaluation/PredictionMetrics_3/.gitignore deleted file mode 100644 index b75f91a..0000000 --- a/nodes/evaluation/PredictionMetrics_3/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/forces_df.csv -/stress_df.csv -/stress_hydrostatic_df.csv -/plots -/energy_df.csv -/stress_deviatoric_df.csv diff --git a/nodes/evaluation/PredictionMetrics_3/deviat_stress.json b/nodes/evaluation/PredictionMetrics_3/deviat_stress.json deleted file mode 100644 index d2cbb53..0000000 --- a/nodes/evaluation/PredictionMetrics_3/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.00026867306560659804, - "mae": 0.0001974409066133479, - "max": 0.001129913588714792, - "lp4": 2.401829126210735e-06, - "rrmse": 0.1511790498197382 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_3/energy.json b/nodes/evaluation/PredictionMetrics_3/energy.json deleted file mode 100644 index 5eb7601..0000000 --- a/nodes/evaluation/PredictionMetrics_3/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 3.056664689326837, - "mae": 2.802324517549728, - "max": 5.796164731618774, - "lp4": 0.10707477338857774, - "rrmse": 0.7097797215470188 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_3/forces.json b/nodes/evaluation/PredictionMetrics_3/forces.json deleted file mode 100644 index bd61365..0000000 --- a/nodes/evaluation/PredictionMetrics_3/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.12509229936230315, - "mae": 0.06655953732436579, - "max": 7.6441644676150675, - "lp4": 0.00023449962151174004, - "rrmse": 0.1678181721868634 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_3/hydro_stress.json b/nodes/evaluation/PredictionMetrics_3/hydro_stress.json deleted file mode 100644 index 8151345..0000000 --- a/nodes/evaluation/PredictionMetrics_3/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.004681297139793919, - "mae": 0.004358727700673284, - "max": 0.009547932579399572, - "lp4": 0.0001649371003503922, - "rrmse": 0.537562417312406 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_3/node-meta.json b/nodes/evaluation/PredictionMetrics_3/node-meta.json deleted file mode 100644 index 501f0e6..0000000 --- a/nodes/evaluation/PredictionMetrics_3/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "cc3a4ac5-12b5-4a54-8b19-f075797843d9"} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_3/stress.json b/nodes/evaluation/PredictionMetrics_3/stress.json deleted file mode 100644 index 6ce0e1d..0000000 --- a/nodes/evaluation/PredictionMetrics_3/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.002716069375622922, - "mae": 0.0015790119777195897, - "max": 0.00977395986889915, - "lp4": 2.4235647403513256e-05, - "rrmse": 0.4831135854124585 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_4/.gitignore b/nodes/evaluation/PredictionMetrics_4/.gitignore deleted file mode 100644 index 06b1a2f..0000000 --- a/nodes/evaluation/PredictionMetrics_4/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_hydrostatic_df.csv -/stress_deviatoric_df.csv -/stress_df.csv -/energy_df.csv -/plots -/forces_df.csv diff --git a/nodes/evaluation/PredictionMetrics_4/deviat_stress.json b/nodes/evaluation/PredictionMetrics_4/deviat_stress.json deleted file mode 100644 index 9ca7f95..0000000 --- a/nodes/evaluation/PredictionMetrics_4/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0002562662181067229, - "mae": 0.0001904983674952651, - "max": 0.001215599273610977, - "lp4": 2.257880970491454e-06, - "rrmse": 0.14419786838997803 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_4/energy.json b/nodes/evaluation/PredictionMetrics_4/energy.json deleted file mode 100644 index 592a0f8..0000000 --- a/nodes/evaluation/PredictionMetrics_4/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 4.097377317282528, - "mae": 2.4381377086685028, - "max": 10.193082857738773, - "lp4": 0.1827006410395834, - "rrmse": 0.9514407456888372 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_4/forces.json b/nodes/evaluation/PredictionMetrics_4/forces.json deleted file mode 100644 index 666658d..0000000 --- a/nodes/evaluation/PredictionMetrics_4/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.12196118211773074, - "mae": 0.06226427955120094, - "max": 7.6815083750629825, - "lp4": 0.00023485806245433574, - "rrmse": 0.1636176068797614 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_4/hydro_stress.json b/nodes/evaluation/PredictionMetrics_4/hydro_stress.json deleted file mode 100644 index e52b76f..0000000 --- a/nodes/evaluation/PredictionMetrics_4/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.006153572790618969, - "mae": 0.005470002741932498, - "max": 0.013443366396961358, - "lp4": 0.00023298432663241913, - "rrmse": 0.7066266818043949 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_4/node-meta.json b/nodes/evaluation/PredictionMetrics_4/node-meta.json deleted file mode 100644 index a0b60bf..0000000 --- a/nodes/evaluation/PredictionMetrics_4/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "8ef38256-7bd2-4de5-a110-6b9215cf3f84"} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_4/stress.json b/nodes/evaluation/PredictionMetrics_4/stress.json deleted file mode 100644 index 633d003..0000000 --- a/nodes/evaluation/PredictionMetrics_4/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.003561997342927808, - "mae": 0.0019470176370063041, - "max": 0.013785968094917445, - "lp4": 3.4141137520678815e-05, - "rrmse": 0.6335807630748874 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_5/.gitignore b/nodes/evaluation/PredictionMetrics_5/.gitignore deleted file mode 100644 index 325c23b..0000000 --- a/nodes/evaluation/PredictionMetrics_5/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_hydrostatic_df.csv -/forces_df.csv -/stress_df.csv -/stress_deviatoric_df.csv -/plots -/energy_df.csv diff --git a/nodes/evaluation/PredictionMetrics_5/deviat_stress.json b/nodes/evaluation/PredictionMetrics_5/deviat_stress.json deleted file mode 100644 index 00332c4..0000000 --- a/nodes/evaluation/PredictionMetrics_5/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.00030345847166050145, - "mae": 0.00021104758860962365, - "max": 0.001607284582946622, - "lp4": 2.959082296352037e-06, - "rrmse": 0.17075237259755274 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_5/energy.json b/nodes/evaluation/PredictionMetrics_5/energy.json deleted file mode 100644 index 1585f66..0000000 --- a/nodes/evaluation/PredictionMetrics_5/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 1.5823966805868632, - "mae": 1.3088531945046271, - "max": 3.90787056183035, - "lp4": 0.06255037224724609, - "rrmse": 0.36744399189275173 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_5/forces.json b/nodes/evaluation/PredictionMetrics_5/forces.json deleted file mode 100644 index cef7920..0000000 --- a/nodes/evaluation/PredictionMetrics_5/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.12727252026663835, - "mae": 0.06639883281276762, - "max": 7.692277133099431, - "lp4": 0.00023564217660522599, - "rrmse": 0.17074305796316072 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_5/hydro_stress.json b/nodes/evaluation/PredictionMetrics_5/hydro_stress.json deleted file mode 100644 index eea17bc..0000000 --- a/nodes/evaluation/PredictionMetrics_5/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0016585781140676405, - "mae": 0.0011700200306130589, - "max": 0.004921570176594314, - "lp4": 7.430416923721772e-05, - "rrmse": 0.1904577371772863 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_5/node-meta.json b/nodes/evaluation/PredictionMetrics_5/node-meta.json deleted file mode 100644 index afb6526..0000000 --- a/nodes/evaluation/PredictionMetrics_5/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "191323be-70d7-424a-800f-c1a0df2aceee"} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_5/stress.json b/nodes/evaluation/PredictionMetrics_5/stress.json deleted file mode 100644 index 9f2a66b..0000000 --- a/nodes/evaluation/PredictionMetrics_5/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.001004513562631478, - "mae": 0.0005274116896677971, - "max": 0.005552850405486025, - "lp4": 1.1146990717608193e-05, - "rrmse": 0.17867516683996146 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_6/.gitignore b/nodes/evaluation/PredictionMetrics_6/.gitignore deleted file mode 100644 index 8cb604b..0000000 --- a/nodes/evaluation/PredictionMetrics_6/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/energy_df.csv -/forces_df.csv -/plots -/stress_deviatoric_df.csv -/stress_hydrostatic_df.csv -/stress_df.csv diff --git a/nodes/evaluation/PredictionMetrics_6/deviat_stress.json b/nodes/evaluation/PredictionMetrics_6/deviat_stress.json deleted file mode 100644 index 37eba0a..0000000 --- a/nodes/evaluation/PredictionMetrics_6/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.00028045535558407985, - "mae": 0.00019511523920447957, - "max": 0.0016846136424617068, - "lp4": 2.7147092586702474e-06, - "rrmse": 0.15780880036609363 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_6/energy.json b/nodes/evaluation/PredictionMetrics_6/energy.json deleted file mode 100644 index 00a764e..0000000 --- a/nodes/evaluation/PredictionMetrics_6/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 2.1704150206106205, - "mae": 1.8883048885969662, - "max": 4.539108873810619, - "lp4": 0.08173670031552041, - "rrmse": 0.5039861174009697 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_6/forces.json b/nodes/evaluation/PredictionMetrics_6/forces.json deleted file mode 100644 index d645d05..0000000 --- a/nodes/evaluation/PredictionMetrics_6/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.12369339881355261, - "mae": 0.062400195495840936, - "max": 7.700867256802749, - "lp4": 0.00023576274885355332, - "rrmse": 0.16594147046853797 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_6/hydro_stress.json b/nodes/evaluation/PredictionMetrics_6/hydro_stress.json deleted file mode 100644 index 3462259..0000000 --- a/nodes/evaluation/PredictionMetrics_6/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.002640699478743546, - "mae": 0.00214035163140156, - "max": 0.006358348743066355, - "lp4": 0.0001071791368908528, - "rrmse": 0.3032366356585266 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_6/node-meta.json b/nodes/evaluation/PredictionMetrics_6/node-meta.json deleted file mode 100644 index bc799db..0000000 --- a/nodes/evaluation/PredictionMetrics_6/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "07869799-33e7-4561-aa5d-8f5b19f5f71e"} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_6/stress.json b/nodes/evaluation/PredictionMetrics_6/stress.json deleted file mode 100644 index e5163b2..0000000 --- a/nodes/evaluation/PredictionMetrics_6/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0015501891665711653, - "mae": 0.0008334905068755079, - "max": 0.007054102370406809, - "lp4": 1.5977884176897225e-05, - "rrmse": 0.2757357573600213 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_7/.gitignore b/nodes/evaluation/PredictionMetrics_7/.gitignore deleted file mode 100644 index c67ca88..0000000 --- a/nodes/evaluation/PredictionMetrics_7/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/forces_df.csv -/energy_df.csv -/stress_deviatoric_df.csv -/stress_hydrostatic_df.csv -/plots -/stress_df.csv diff --git a/nodes/evaluation/PredictionMetrics_7/deviat_stress.json b/nodes/evaluation/PredictionMetrics_7/deviat_stress.json deleted file mode 100644 index 0f92633..0000000 --- a/nodes/evaluation/PredictionMetrics_7/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0002188202231296757, - "mae": 0.00015800494442489013, - "max": 0.0011319439722520426, - "lp4": 1.9942414116680226e-06, - "rrmse": 0.12312746474753096 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_7/energy.json b/nodes/evaluation/PredictionMetrics_7/energy.json deleted file mode 100644 index 9ebf28c..0000000 --- a/nodes/evaluation/PredictionMetrics_7/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 1.73137631182729, - "mae": 1.130825772708548, - "max": 4.253328566410346, - "lp4": 0.07565396462595327, - "rrmse": 0.40203814333737586 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_7/forces.json b/nodes/evaluation/PredictionMetrics_7/forces.json deleted file mode 100644 index 1592ad3..0000000 --- a/nodes/evaluation/PredictionMetrics_7/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.11197110635387304, - "mae": 0.05151652044642361, - "max": 7.62213650056132, - "lp4": 0.00023399415172797066, - "rrmse": 0.15021537298330698 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_7/hydro_stress.json b/nodes/evaluation/PredictionMetrics_7/hydro_stress.json deleted file mode 100644 index 200344f..0000000 --- a/nodes/evaluation/PredictionMetrics_7/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.002216404094566298, - "mae": 0.002096846855789001, - "max": 0.0039309091329920165, - "lp4": 7.499205818060248e-05, - "rrmse": 0.2545139749169232 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_7/node-meta.json b/nodes/evaluation/PredictionMetrics_7/node-meta.json deleted file mode 100644 index ae9650c..0000000 --- a/nodes/evaluation/PredictionMetrics_7/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "be230d15-3d8d-4c1b-8d5a-798f269d0f71"} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_7/stress.json b/nodes/evaluation/PredictionMetrics_7/stress.json deleted file mode 100644 index 086ed1e..0000000 --- a/nodes/evaluation/PredictionMetrics_7/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0012982159528319127, - "mae": 0.0008001738452769341, - "max": 0.00430912407616835, - "lp4": 1.1112727475759447e-05, - "rrmse": 0.23091669500100065 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_8/.gitignore b/nodes/evaluation/PredictionMetrics_8/.gitignore deleted file mode 100644 index d57a20b..0000000 --- a/nodes/evaluation/PredictionMetrics_8/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_hydrostatic_df.csv -/energy_df.csv -/forces_df.csv -/stress_deviatoric_df.csv -/stress_df.csv -/plots diff --git a/nodes/evaluation/PredictionMetrics_8/deviat_stress.json b/nodes/evaluation/PredictionMetrics_8/deviat_stress.json deleted file mode 100644 index d4c4fe7..0000000 --- a/nodes/evaluation/PredictionMetrics_8/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0002229106695819578, - "mae": 0.00016295493648144297, - "max": 0.0008901547685540112, - "lp4": 1.9607815129691092e-06, - "rrmse": 0.12542910896556358 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_8/energy.json b/nodes/evaluation/PredictionMetrics_8/energy.json deleted file mode 100644 index 8c98e79..0000000 --- a/nodes/evaluation/PredictionMetrics_8/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 1.3812533443568167, - "mae": 1.2055889221246443, - "max": 2.736588597923401, - "lp4": 0.05098395887100727, - "rrmse": 0.3207370496236466 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_8/forces.json b/nodes/evaluation/PredictionMetrics_8/forces.json deleted file mode 100644 index 5a89f05..0000000 --- a/nodes/evaluation/PredictionMetrics_8/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.11130238807022062, - "mae": 0.05012510042092801, - "max": 7.632503869592132, - "lp4": 0.00023409164301401328, - "rrmse": 0.1493182507732063 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_8/hydro_stress.json b/nodes/evaluation/PredictionMetrics_8/hydro_stress.json deleted file mode 100644 index 0b3d047..0000000 --- a/nodes/evaluation/PredictionMetrics_8/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.002538447834850162, - "mae": 0.00242089163848805, - "max": 0.004358671836413391, - "lp4": 8.445783144313618e-05, - "rrmse": 0.291494881348969 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_8/node-meta.json b/nodes/evaluation/PredictionMetrics_8/node-meta.json deleted file mode 100644 index 3153f03..0000000 --- a/nodes/evaluation/PredictionMetrics_8/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "846fb660-b906-475a-89a9-10becf240773"} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_8/stress.json b/nodes/evaluation/PredictionMetrics_8/stress.json deleted file mode 100644 index 49df382..0000000 --- a/nodes/evaluation/PredictionMetrics_8/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0014824287402880347, - "mae": 0.0009119077991902797, - "max": 0.004802814196563809, - "lp4": 1.2477365217639017e-05, - "rrmse": 0.2636830525268791 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_9/.gitignore b/nodes/evaluation/PredictionMetrics_9/.gitignore deleted file mode 100644 index 959da42..0000000 --- a/nodes/evaluation/PredictionMetrics_9/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/plots -/forces_df.csv -/stress_deviatoric_df.csv -/stress_hydrostatic_df.csv -/stress_df.csv -/energy_df.csv diff --git a/nodes/evaluation/PredictionMetrics_9/deviat_stress.json b/nodes/evaluation/PredictionMetrics_9/deviat_stress.json deleted file mode 100644 index f8214c4..0000000 --- a/nodes/evaluation/PredictionMetrics_9/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0001865909906770804, - "mae": 0.00013634647518238804, - "max": 0.000889688852043484, - "lp4": 1.6554728526953728e-06, - "rrmse": 0.10499246960910062 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_9/energy.json b/nodes/evaluation/PredictionMetrics_9/energy.json deleted file mode 100644 index 7828409..0000000 --- a/nodes/evaluation/PredictionMetrics_9/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.6545372220989308, - "mae": 0.5066624704775418, - "max": 1.4181468516107998, - "lp4": 0.025469180093131316, - "rrmse": 0.1519882926202976 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_9/forces.json b/nodes/evaluation/PredictionMetrics_9/forces.json deleted file mode 100644 index 72fe360..0000000 --- a/nodes/evaluation/PredictionMetrics_9/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.10703247357361063, - "mae": 0.04409433491883109, - "max": 7.6951651815009665, - "lp4": 0.00023550195863825368, - "rrmse": 0.14358992656885308 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_9/hydro_stress.json b/nodes/evaluation/PredictionMetrics_9/hydro_stress.json deleted file mode 100644 index 0586008..0000000 --- a/nodes/evaluation/PredictionMetrics_9/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0010469044383621838, - "mae": 0.0009903712423514532, - "max": 0.002501895228069207, - "lp4": 3.544367223118308e-05, - "rrmse": 0.12021806430468052 -} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_9/node-meta.json b/nodes/evaluation/PredictionMetrics_9/node-meta.json deleted file mode 100644 index a7db597..0000000 --- a/nodes/evaluation/PredictionMetrics_9/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "81f85a38-e51a-4574-8144-deb51c265605"} \ No newline at end of file diff --git a/nodes/evaluation/PredictionMetrics_9/stress.json b/nodes/evaluation/PredictionMetrics_9/stress.json deleted file mode 100644 index 469afa9..0000000 --- a/nodes/evaluation/PredictionMetrics_9/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0006325760814500241, - "mae": 0.00041597497538909295, - "max": 0.0026196099591526676, - "lp4": 5.346480686882236e-06, - "rrmse": 0.11251778084107102 -} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_1/.gitignore b/nodes/evaluation/Prediction_1/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_1/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_1/node-meta.json b/nodes/evaluation/Prediction_1/node-meta.json deleted file mode 100644 index 88723b4..0000000 --- a/nodes/evaluation/Prediction_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "9317c1ff-fc27-4193-8966-e1bd6cb8b186"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_10/.gitignore b/nodes/evaluation/Prediction_10/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_10/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_10/node-meta.json b/nodes/evaluation/Prediction_10/node-meta.json deleted file mode 100644 index ec47ae2..0000000 --- a/nodes/evaluation/Prediction_10/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "7fac78e0-ccb2-4fab-af48-e45a72405da8"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_11/.gitignore b/nodes/evaluation/Prediction_11/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_11/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_11/node-meta.json b/nodes/evaluation/Prediction_11/node-meta.json deleted file mode 100644 index d5d2853..0000000 --- a/nodes/evaluation/Prediction_11/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "3ebb1dad-bfa1-4516-89ad-6d4cf5f9c8c7"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_12/.gitignore b/nodes/evaluation/Prediction_12/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_12/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_12/node-meta.json b/nodes/evaluation/Prediction_12/node-meta.json deleted file mode 100644 index e0ed005..0000000 --- a/nodes/evaluation/Prediction_12/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "bd70028c-8269-4c91-bcf5-64e4c4f49c35"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_13/.gitignore b/nodes/evaluation/Prediction_13/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_13/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_13/node-meta.json b/nodes/evaluation/Prediction_13/node-meta.json deleted file mode 100644 index c6d3e51..0000000 --- a/nodes/evaluation/Prediction_13/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "b54fa65c-b618-4d9b-af10-63560a96604f"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_2/.gitignore b/nodes/evaluation/Prediction_2/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_2/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_2/node-meta.json b/nodes/evaluation/Prediction_2/node-meta.json deleted file mode 100644 index f6bb70b..0000000 --- a/nodes/evaluation/Prediction_2/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "07dd9d36-6589-419b-ac9d-ec23af7c6612"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_3/.gitignore b/nodes/evaluation/Prediction_3/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_3/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_3/node-meta.json b/nodes/evaluation/Prediction_3/node-meta.json deleted file mode 100644 index 30249b4..0000000 --- a/nodes/evaluation/Prediction_3/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "c56c287e-7ecf-4620-9ec6-5884dbc45582"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_4/.gitignore b/nodes/evaluation/Prediction_4/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_4/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_4/node-meta.json b/nodes/evaluation/Prediction_4/node-meta.json deleted file mode 100644 index 4e866b2..0000000 --- a/nodes/evaluation/Prediction_4/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ff615233-5a15-4aa8-971c-2334eef84d74"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_5/.gitignore b/nodes/evaluation/Prediction_5/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_5/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_5/node-meta.json b/nodes/evaluation/Prediction_5/node-meta.json deleted file mode 100644 index 17c057e..0000000 --- a/nodes/evaluation/Prediction_5/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "bca598b4-5e33-4451-a752-e47b5fb1f9ed"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_6/.gitignore b/nodes/evaluation/Prediction_6/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_6/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_6/node-meta.json b/nodes/evaluation/Prediction_6/node-meta.json deleted file mode 100644 index 9ae13dc..0000000 --- a/nodes/evaluation/Prediction_6/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "5b8d2f1a-8a1c-47e7-bdf5-1d05f5240e1e"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_7/.gitignore b/nodes/evaluation/Prediction_7/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_7/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_7/node-meta.json b/nodes/evaluation/Prediction_7/node-meta.json deleted file mode 100644 index 64639e1..0000000 --- a/nodes/evaluation/Prediction_7/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "da43a466-853b-48f0-83b5-73119714c45b"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_8/.gitignore b/nodes/evaluation/Prediction_8/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_8/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_8/node-meta.json b/nodes/evaluation/Prediction_8/node-meta.json deleted file mode 100644 index adbb82e..0000000 --- a/nodes/evaluation/Prediction_8/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "57933992-af2b-47c0-b7c6-5ce0f60b6d5e"} \ No newline at end of file diff --git a/nodes/evaluation/Prediction_9/.gitignore b/nodes/evaluation/Prediction_9/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/evaluation/Prediction_9/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/evaluation/Prediction_9/node-meta.json b/nodes/evaluation/Prediction_9/node-meta.json deleted file mode 100644 index bc41754..0000000 --- a/nodes/evaluation/Prediction_9/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "071f11ab-e588-40cb-8127-07d4552f6727"} \ No newline at end of file diff --git a/nodes/final/BoxScale/.gitignore b/nodes/final/BoxScale/.gitignore deleted file mode 100644 index 3a694dd..0000000 --- a/nodes/final/BoxScale/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/atoms.h5 -/model -/energies.csv -/energy.png diff --git a/nodes/final/BoxScale/node-meta.json b/nodes/final/BoxScale/node-meta.json deleted file mode 100644 index 3e4f223..0000000 --- a/nodes/final/BoxScale/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "13ddd13c-57f7-4525-a1e6-1b86f5d30183"} \ No newline at end of file diff --git a/nodes/final/BoxScale_mapping/node-meta.json b/nodes/final/BoxScale_mapping/node-meta.json deleted file mode 100644 index 794b570..0000000 --- a/nodes/final/BoxScale_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "36fb820c-ab38-43a7-aa06-d75386fd4408"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/.gitignore b/nodes/final/ForceDecomposition/.gitignore deleted file mode 100644 index 4d02f73..0000000 --- a/nodes/final/ForceDecomposition/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/vib_force.png -/trans_force.png -/histogram.png -/rot_force.png diff --git a/nodes/final/ForceDecomposition/node-meta.json b/nodes/final/ForceDecomposition/node-meta.json deleted file mode 100644 index 19b22a3..0000000 --- a/nodes/final/ForceDecomposition/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "6daec280-5699-4128-8639-a8022a13620d"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/rot_forces.json b/nodes/final/ForceDecomposition/rot_forces.json deleted file mode 100644 index 02fca22..0000000 --- a/nodes/final/ForceDecomposition/rot_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.033956922801280966, - "mae": 0.01263642431198832, - "max": 3.073208468644761, - "lp4": 9.591442085606768e-05, - "rrmse": 0.5984534910307595 -} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/trans_forces.json b/nodes/final/ForceDecomposition/trans_forces.json deleted file mode 100644 index 78db3b8..0000000 --- a/nodes/final/ForceDecomposition/trans_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.03675385597016942, - "mae": 0.013583509299927583, - "max": 3.0142140119400866, - "lp4": 9.32403020390997e-05, - "rrmse": 0.6267524258868379 -} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/vib_forces.json b/nodes/final/ForceDecomposition/vib_forces.json deleted file mode 100644 index 6b05943..0000000 --- a/nodes/final/ForceDecomposition/vib_forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.08327916881399859, - "mae": 0.04509604294402852, - "max": 3.487841073583226, - "lp4": 0.00012732793214041832, - "rrmse": 0.12314255730268592 -} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/wasserstein_distance.json b/nodes/final/ForceDecomposition/wasserstein_distance.json deleted file mode 100644 index e64f246..0000000 --- a/nodes/final/ForceDecomposition/wasserstein_distance.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "all": { - "vib": 0.001340638541084666, - "rot": 0.00977792908608222, - "trans": 0.015971895300677483 - }, - "trans": { - "vib": 0.0021491976375371618, - "rot": 0.006808394413252402, - "trans": 0.023776835165441403 - }, - "rot": { - "vib": 0.001433232118058264, - "rot": 0.014522878518454818, - "trans": 0.021547289462880825 - }, - "vib": { - "vib": 0.0038086286734511344, - "rot": 0.00811670128920721, - "trans": 0.011536311518740322 - } -} \ No newline at end of file diff --git a/nodes/final/MLModel/.gitignore b/nodes/final/MLModel/.gitignore deleted file mode 100644 index 3caec93..0000000 --- a/nodes/final/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/train_atoms.extxyz -/log.csv -/val_atoms.extxyz -/apax_model diff --git a/nodes/final/MLModel/metrics.json b/nodes/final/MLModel/metrics.json deleted file mode 100644 index f38f425..0000000 --- a/nodes/final/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 4.085255861282349, - "train_energy_mae": 0.3853306073138674, - "train_forces_mae": 0.0244254752200716, - "train_loss": 0.05659430462959, - "train_stress_mae": 3.325490683920969, - "val_energy_mae": 0.3160062310325566, - "val_forces_mae": 0.0337203073916317, - "val_loss": 0.0951061691056952, - "val_stress_mae": 3.2611690433199 -} \ No newline at end of file diff --git a/nodes/final/MLModel/node-meta.json b/nodes/final/MLModel/node-meta.json deleted file mode 100644 index 36a336b..0000000 --- a/nodes/final/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "0cbf3e70-12e4-40dc-b220-ff7b29d0403a"} \ No newline at end of file diff --git a/nodes/final/Prediction/.gitignore b/nodes/final/Prediction/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/final/Prediction/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/final/Prediction/node-meta.json b/nodes/final/Prediction/node-meta.json deleted file mode 100644 index 5b4f244..0000000 --- a/nodes/final/Prediction/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "94632d2f-0a9c-4f51-a6d3-85450d6b09aa"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/.gitignore b/nodes/final/PredictionMetrics/.gitignore deleted file mode 100644 index 34ac6ad..0000000 --- a/nodes/final/PredictionMetrics/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/stress_deviatoric_df.csv -/forces_df.csv -/plots -/energy_df.csv -/stress_hydrostatic_df.csv -/stress_df.csv diff --git a/nodes/final/PredictionMetrics/deviat_stress.json b/nodes/final/PredictionMetrics/deviat_stress.json deleted file mode 100644 index e72bdf0..0000000 --- a/nodes/final/PredictionMetrics/deviat_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.00026521251236588596, - "mae": 0.00019211221338135968, - "max": 0.0012623716192693537, - "lp4": 2.409208129463911e-06, - "rrmse": 0.14923183881218782 -} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/energy.json b/nodes/final/PredictionMetrics/energy.json deleted file mode 100644 index a16dd3e..0000000 --- a/nodes/final/PredictionMetrics/energy.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.6963056760978192, - "mae": 0.5579170387495348, - "max": 1.688802434306126, - "lp4": 0.02742426034390795, - "rrmse": 0.16168723073159874 -} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/forces.json b/nodes/final/PredictionMetrics/forces.json deleted file mode 100644 index 2612143..0000000 --- a/nodes/final/PredictionMetrics/forces.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.11290964796646896, - "mae": 0.049150323945166614, - "max": 7.681820340446897, - "lp4": 0.00023518814080331408, - "rrmse": 0.15147447797018534 -} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/hydro_stress.json b/nodes/final/PredictionMetrics/hydro_stress.json deleted file mode 100644 index fff61ad..0000000 --- a/nodes/final/PredictionMetrics/hydro_stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.000650378013749367, - "mae": 0.0005746855416895061, - "max": 0.0020090228016828855, - "lp4": 2.5050906588546902e-05, - "rrmse": 0.07468416697286213 -} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/node-meta.json b/nodes/final/PredictionMetrics/node-meta.json deleted file mode 100644 index de5156a..0000000 --- a/nodes/final/PredictionMetrics/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "3ec11d2f-6a7d-4557-b293-5b963711ca18"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/stress.json b/nodes/final/PredictionMetrics/stress.json deleted file mode 100644 index 9e05953..0000000 --- a/nodes/final/PredictionMetrics/stress.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "rmse": 0.0004597117179692971, - "mae": 0.00032679408050914334, - "max": 0.0022642342288858694, - "lp4": 4.113693579946365e-06, - "rrmse": 0.08176999391752714 -} \ No newline at end of file diff --git a/nodes/isolated_mol/ApaxEnsemble/node-meta.json b/nodes/isolated_mol/ApaxEnsemble/node-meta.json deleted file mode 100644 index 33c2f77..0000000 --- a/nodes/isolated_mol/ApaxEnsemble/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "b9dd7d76-d433-458f-95a5-0586d57740ee"} \ No newline at end of file diff --git a/nodes/isolated_mol/CP2KSinglePoint_1/.gitignore b/nodes/isolated_mol/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index 4d6f7db..0000000 --- a/nodes/isolated_mol/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/atoms.h5 -/cp2k diff --git a/nodes/isolated_mol/CP2KSinglePoint_1/node-meta.json b/nodes/isolated_mol/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index 8dbba7d..0000000 --- a/nodes/isolated_mol/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "ece8914e-dc7d-4fa1-90f7-2d913c6290d0"} \ No newline at end of file diff --git a/nodes/isolated_mol/ConfigurationSelection_1/.gitignore b/nodes/isolated_mol/ConfigurationSelection_1/.gitignore deleted file mode 100644 index 6e81364..0000000 --- a/nodes/isolated_mol/ConfigurationSelection_1/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/selected_configurations.json diff --git a/nodes/isolated_mol/ConfigurationSelection_1/node-meta.json b/nodes/isolated_mol/ConfigurationSelection_1/node-meta.json deleted file mode 100644 index 480bf09..0000000 --- a/nodes/isolated_mol/ConfigurationSelection_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "58af250e-02d4-4211-8037-042cdd0d6269"} \ No newline at end of file diff --git a/nodes/isolated_mol/MLModel/.gitignore b/nodes/isolated_mol/MLModel/.gitignore deleted file mode 100644 index 5fc95c3..0000000 --- a/nodes/isolated_mol/MLModel/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/log.csv -/val_atoms.extxyz -/apax_model -/train_atoms.extxyz diff --git a/nodes/isolated_mol/MLModel/metrics.json b/nodes/isolated_mol/MLModel/metrics.json deleted file mode 100644 index 4f5ee2d..0000000 --- a/nodes/isolated_mol/MLModel/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 4.065587759017944, - "train_energy_mae": 0.3896097695148304, - "train_forces_mae": 0.024424099576401, - "train_loss": 0.0565874649948721, - "train_stress_mae": 3.3230554617980186, - "val_energy_mae": 0.3203688205247454, - "val_forces_mae": 0.0337155132227352, - "val_loss": 0.0951299133067387, - "val_stress_mae": 3.259469216080612 -} \ No newline at end of file diff --git a/nodes/isolated_mol/MLModel/node-meta.json b/nodes/isolated_mol/MLModel/node-meta.json deleted file mode 100644 index 5be9208..0000000 --- a/nodes/isolated_mol/MLModel/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "7b62d5aa-7bc7-43fa-b250-bbcf46b3dafd"} \ No newline at end of file diff --git a/nodes/isolated_mol/MLModel_1/.gitignore b/nodes/isolated_mol/MLModel_1/.gitignore deleted file mode 100644 index 57a9c14..0000000 --- a/nodes/isolated_mol/MLModel_1/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/val_atoms.extxyz -/log.csv -/train_atoms.extxyz -/apax_model diff --git a/nodes/isolated_mol/MLModel_1/metrics.json b/nodes/isolated_mol/MLModel_1/metrics.json deleted file mode 100644 index 0366352..0000000 --- a/nodes/isolated_mol/MLModel_1/metrics.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "epoch": 2047.0, - "epoch_time": 4.072777271270752, - "train_energy_mae": 0.2542557023411027, - "train_forces_mae": 0.0238331598658128, - "train_loss": 0.0513990004266695, - "train_stress_mae": 3.01356823707741, - "val_energy_mae": 0.1729487267880881, - "val_forces_mae": 0.0335212817200524, - "val_loss": 0.1057798442058382, - "val_stress_mae": 2.6934048707504266 -} \ No newline at end of file diff --git a/nodes/isolated_mol/MLModel_1/node-meta.json b/nodes/isolated_mol/MLModel_1/node-meta.json deleted file mode 100644 index e17aa80..0000000 --- a/nodes/isolated_mol/MLModel_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "6ebb2a61-5e98-485d-aab8-fee6a5811c73"} \ No newline at end of file diff --git a/nodes/isolated_mol/SmilesToConformers/.gitignore b/nodes/isolated_mol/SmilesToConformers/.gitignore deleted file mode 100644 index 588760b..0000000 --- a/nodes/isolated_mol/SmilesToConformers/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/atoms.h5 diff --git a/nodes/isolated_mol/SmilesToConformers/node-meta.json b/nodes/isolated_mol/SmilesToConformers/node-meta.json deleted file mode 100644 index e3ad8eb..0000000 --- a/nodes/isolated_mol/SmilesToConformers/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "9de62e9b-89c9-4e08-9a8c-71e9a8d2401c"} \ No newline at end of file diff --git a/nodes/volume_scan/ASEMD/.gitignore b/nodes/volume_scan/ASEMD/.gitignore deleted file mode 100644 index efcb5ec..0000000 --- a/nodes/volume_scan/ASEMD/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/metrics_dict.csv -/model -/trajectory.h5 -/velocities_cache.json diff --git a/nodes/volume_scan/ASEMD/node-meta.json b/nodes/volume_scan/ASEMD/node-meta.json deleted file mode 100644 index d4ab9f7..0000000 --- a/nodes/volume_scan/ASEMD/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "6b8f5ede-faf2-4649-8d66-0b71b864589d"} \ No newline at end of file diff --git a/nodes/volume_scan/ASEMD/steps_before_stopping.json b/nodes/volume_scan/ASEMD/steps_before_stopping.json deleted file mode 100644 index d7d17fc..0000000 --- a/nodes/volume_scan/ASEMD/steps_before_stopping.json +++ /dev/null @@ -1 +0,0 @@ --1 \ No newline at end of file diff --git a/nodes/volume_scan/ASEMD_checker_list_0/node-meta.json b/nodes/volume_scan/ASEMD_checker_list_0/node-meta.json deleted file mode 100644 index 00cfa09..0000000 --- a/nodes/volume_scan/ASEMD_checker_list_0/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "dc09735f-f9c3-45d4-9f44-07b504fcd330"} \ No newline at end of file diff --git a/nodes/volume_scan/ASEMD_thermostat/node-meta.json b/nodes/volume_scan/ASEMD_thermostat/node-meta.json deleted file mode 100644 index b70ca8d..0000000 --- a/nodes/volume_scan/ASEMD_thermostat/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "66f2b3a1-27b2-494e-ab57-eeb3edc8720f"} \ No newline at end of file diff --git a/nodes/volume_scan/BoxScale/.gitignore b/nodes/volume_scan/BoxScale/.gitignore deleted file mode 100644 index 80cf9a5..0000000 --- a/nodes/volume_scan/BoxScale/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/energies.csv -/model -/energy.png -/atoms.h5 diff --git a/nodes/volume_scan/BoxScale/node-meta.json b/nodes/volume_scan/BoxScale/node-meta.json deleted file mode 100644 index 9915839..0000000 --- a/nodes/volume_scan/BoxScale/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "a6311c1a-1a90-4fe6-8dfb-9126933b31c4"} \ No newline at end of file diff --git a/nodes/volume_scan/BoxScale_mapping/node-meta.json b/nodes/volume_scan/BoxScale_mapping/node-meta.json deleted file mode 100644 index 82716de..0000000 --- a/nodes/volume_scan/BoxScale_mapping/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "1a4a5cb9-b563-4fd0-ab9b-efe090c2f3ad"} \ No newline at end of file diff --git a/nodes/volume_scan/CP2KSinglePoint_1/.gitignore b/nodes/volume_scan/CP2KSinglePoint_1/.gitignore deleted file mode 100644 index d0f4574..0000000 --- a/nodes/volume_scan/CP2KSinglePoint_1/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -/cp2k -/atoms.h5 diff --git a/nodes/volume_scan/CP2KSinglePoint_1/node-meta.json b/nodes/volume_scan/CP2KSinglePoint_1/node-meta.json deleted file mode 100644 index 0b05f6f..0000000 --- a/nodes/volume_scan/CP2KSinglePoint_1/node-meta.json +++ /dev/null @@ -1 +0,0 @@ -{"uuid": "89462304-4be8-437b-b481-53cb6263e32f"} \ No newline at end of file diff --git a/params.yaml b/params.yaml index f774417..c870fc5 100644 --- a/params.yaml +++ b/params.yaml @@ -1,799 +1,3 @@ -AL2_0_ASEGeoOpt_1: - data_id: -1 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 0.5 -AL2_0_ASEGeoOpt_2: - data_id: -1 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 1.0 -AL2_0_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 100 - steps: 1000000 -AL2_0_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL2_0_ASEMD_modifier_0: - end_temperature: 450 - interval: 1 - num_oscillations: 10 - start_temperature: 270 - temperature_amplitude: 150 -AL2_0_ASEMD_modifier_1: - cell_amplitude: 1 - end_cell: null - interval: 1 - num_oscillations: 3 -AL2_0_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL2_0_ConfigurationSelection_1: - key: energy_uncertainty - min_distance: 20 - n_configurations: 20 - reference: energy - threshold: null -AL2_0_ConfigurationSelection_2: - n_configurations: 5 - seed: 1234 -AL2_0_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL2_0_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL2_1_ASEGeoOpt_1: - data_id: -1 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 0.5 -AL2_1_ASEGeoOpt_2: - data_id: -1 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 1.0 -AL2_1_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 100 - steps: 1000000 -AL2_1_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL2_1_ASEMD_modifier_0: - end_temperature: 450 - interval: 1 - num_oscillations: 10 - start_temperature: 270 - temperature_amplitude: 150 -AL2_1_ASEMD_modifier_1: - cell_amplitude: 1 - end_cell: null - interval: 1 - num_oscillations: 3 -AL2_1_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL2_1_ConfigurationSelection_1: - key: energy_uncertainty - min_distance: 20 - n_configurations: 20 - reference: energy - threshold: null -AL2_1_ConfigurationSelection_2: - n_configurations: 5 - seed: 1234 -AL2_1_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL2_1_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL2_2_ASEGeoOpt_1: - data_id: -5 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 1.0 -AL2_2_ASEGeoOpt_1_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL2_2_ASEGeoOpt_2: - data_id: -1 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 2.0 -AL2_2_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 40 - steps: 1000000 -AL2_2_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL2_2_ASEMD_modifier_0: - end_temperature: 450 - interval: 1 - num_oscillations: 10 - start_temperature: 270 - temperature_amplitude: 150 -AL2_2_ASEMD_modifier_1: - cell_amplitude: 1 - end_cell: 16.511 - interval: 1 - num_oscillations: 3 -AL2_2_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL2_2_ConfigurationSelection_1: - indices: - _type: slice - value: - start: 10 - step: null - stop: -1 -AL2_2_ConfigurationSelection_2: - indices: - _type: slice - value: - start: 4 - step: null - stop: -1 -AL2_2_ConfigurationSelection_3: - indices: - _type: slice - value: - start: 0 - step: null - stop: -1 -AL2_2_ConfigurationSelection_4: - key: energy_uncertainty - min_distance: 20 - n_configurations: 20 - reference: energy - threshold: null -AL2_2_ConfigurationSelection_5: - n_configurations: 5 - seed: 1234 -AL2_2_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL2_2_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL2_3_ASEGeoOpt_1: - data_id: -5 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 1.0 -AL2_3_ASEGeoOpt_1_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL2_3_ASEGeoOpt_2: - data_id: -1 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 2.0 -AL2_3_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 40 - steps: 1000000 -AL2_3_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL2_3_ASEMD_modifier_0: - end_temperature: 450 - interval: 1 - num_oscillations: 10 - start_temperature: 270 - temperature_amplitude: 150 -AL2_3_ASEMD_modifier_1: - cell_amplitude: 1 - end_cell: 16.511 - interval: 1 - num_oscillations: 3 -AL2_3_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL2_3_ConfigurationSelection_1: - indices: - _type: slice - value: - start: 0 - step: null - stop: -1 -AL2_3_ConfigurationSelection_2: - key: energy_uncertainty - min_distance: 20 - n_configurations: 20 - reference: energy - threshold: null -AL2_3_ConfigurationSelection_3: - n_configurations: 5 - seed: 1234 -AL2_3_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL2_3_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL2_4_ASEGeoOpt_1: - data_id: -5 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 1.0 -AL2_4_ASEGeoOpt_1_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL2_4_ASEGeoOpt_2: - data_id: -1 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 2.0 -AL2_4_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 40 - steps: 1000000 -AL2_4_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL2_4_ASEMD_modifier_0: - end_temperature: 450 - interval: 1 - num_oscillations: 10 - start_temperature: 270 - temperature_amplitude: 150 -AL2_4_ASEMD_modifier_1: - cell_amplitude: 1 - end_cell: 16.511 - interval: 1 - num_oscillations: 3 -AL2_4_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL2_4_ConfigurationSelection_1: - indices: - _type: slice - value: - start: 0 - step: null - stop: -1 -AL2_4_ConfigurationSelection_2: - key: energy_uncertainty - min_distance: 20 - n_configurations: 20 - reference: energy - threshold: null -AL2_4_ConfigurationSelection_3: - n_configurations: 5 - seed: 1234 -AL2_4_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL2_4_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL2_5_ASEGeoOpt_1: - data_id: -5 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 1.0 -AL2_5_ASEGeoOpt_1_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL2_5_ASEGeoOpt_2: - data_id: -1 - dump_rate: 1000 - init_kwargs: {} - optimizer: BFGS - repeat: - - 1 - - 1 - - 1 - run_kwargs: - fmax: 2.0 -AL2_5_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 40 - steps: 1000000 -AL2_5_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL2_5_ASEMD_modifier_0: - end_temperature: 450 - interval: 1 - num_oscillations: 10 - start_temperature: 270 - temperature_amplitude: 150 -AL2_5_ASEMD_modifier_1: - cell_amplitude: 1 - end_cell: 16.511 - interval: 1 - num_oscillations: 3 -AL2_5_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL2_5_ConfigurationSelection_1: - indices: - _type: slice - value: - start: 0 - step: null - stop: -1 -AL2_5_ConfigurationSelection_2: - key: energy_uncertainty - min_distance: 20 - n_configurations: 20 - reference: energy - threshold: null -AL2_5_ConfigurationSelection_3: - n_configurations: 5 - seed: 1234 -AL2_5_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL2_5_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_0_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 1 - steps: 50000 -AL_0_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL_0_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL_0_ConfigurationSelection_1: - key: energy_uncertainty - min_distance: 10 - n_configurations: 10 - reference: energy - threshold: null -AL_0_ConfigurationSelection_2: - n_configurations: 5 - seed: 1234 -AL_0_EnergyUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_0_ForcesUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_0_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_0_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_1_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 1 - steps: 50000 -AL_1_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL_1_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL_1_ConfigurationSelection_1: - key: energy_uncertainty - min_distance: 10 - n_configurations: 10 - reference: energy - threshold: null -AL_1_ConfigurationSelection_2: - n_configurations: 5 - seed: 1234 -AL_1_EnergyUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_1_ForcesUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_1_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_1_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_2_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 1 - steps: 50000 -AL_2_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL_2_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL_2_ConfigurationSelection_1: - key: energy_uncertainty - min_distance: 10 - n_configurations: 10 - reference: energy - threshold: null -AL_2_ConfigurationSelection_2: - n_configurations: 5 - seed: 1234 -AL_2_EnergyUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_2_ForcesUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_2_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_2_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_3_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 1 - steps: 50000 -AL_3_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL_3_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL_3_ConfigurationSelection_1: - key: energy_uncertainty - min_distance: 10 - n_configurations: 10 - reference: energy - threshold: null -AL_3_ConfigurationSelection_2: - n_configurations: 5 - seed: 1234 -AL_3_EnergyUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_3_ForcesUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_3_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_3_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_4_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 1 - steps: 50000 -AL_4_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL_4_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL_4_ConfigurationSelection_1: - key: energy_uncertainty - min_distance: 10 - n_configurations: 10 - reference: energy - threshold: null -AL_4_ConfigurationSelection_2: - n_configurations: 5 - seed: 1234 -AL_4_EnergyUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_4_ForcesUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_4_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_4_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_5_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 1 - steps: 50000 -AL_5_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -AL_5_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -AL_5_ConfigurationSelection_1: - key: energy_uncertainty - min_distance: 10 - n_configurations: 10 - reference: energy - threshold: null -AL_5_ConfigurationSelection_2: - n_configurations: 5 - seed: 1234 -AL_5_EnergyUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_5_ForcesUncertaintyHistogram: - bins: null - x_lim: null - y_lim: null -AL_5_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -AL_5_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false ASEGeoOpt: data_id: 0 dump_rate: 1000 @@ -805,9 +9,6 @@ ASEGeoOpt: - 1 run_kwargs: fmax: 0.5 -ConfigurationSelection: - n_configurations: 20 - seed: 1234 Packmol: box: null count: @@ -820,238 +21,3 @@ SmilesToAtoms: optimizer: UFF seed: 1234 smiles: CS(=O)C -bootstrap_0_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -bootstrap_0_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -bootstrap_0_RotateMolecules: - data_id: -1 - include_original: false - maximum: 0.17452777777777778 - n_configurations: 10 - seed: 1 -bootstrap_0_RotateMolecules_test: - data_id: -1 - include_original: false - maximum: 0.17452777777777778 - n_configurations: 5 - seed: 2 -bootstrap_0_TranslateMolecules: - data_id: -1 - include_original: false - maximum: 0.2 - n_configurations: 10 - seed: 1 -bootstrap_0_TranslateMolecules_test: - data_id: -1 - include_original: false - maximum: 0.2 - n_configurations: 5 - seed: 2 -bootstrap_1_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 100 - steps: 10000 -bootstrap_1_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -bootstrap_1_ASEMD_modifier_0: - end_temperature: 450 - interval: 1 - num_oscillations: 10 - start_temperature: 270 - temperature_amplitude: 150 -bootstrap_1_ASEMD_modifier_1: - cell_amplitude: 1 - end_cell: null - interval: 1 - num_oscillations: 3 -bootstrap_1_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -bootstrap_1_ConfigurationSelection_1: - key: energy_uncertainty - min_distance: 10 - n_configurations: 20 - reference: energy - threshold: null -bootstrap_1_ConfigurationSelection_2: - n_configurations: 80 - seed: 1234 -bootstrap_1_ConfigurationSelection_3: - n_configurations: 20 - seed: 1234 -evaluation_BoxScale: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_1: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_10: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_10_mapping: - frozen: false -evaluation_BoxScale_11: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_11_mapping: - frozen: false -evaluation_BoxScale_12: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_12_mapping: - frozen: false -evaluation_BoxScale_13: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_13_mapping: - frozen: false -evaluation_BoxScale_1_mapping: - frozen: false -evaluation_BoxScale_2: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_2_mapping: - frozen: false -evaluation_BoxScale_3: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_3_mapping: - frozen: false -evaluation_BoxScale_4: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_4_mapping: - frozen: false -evaluation_BoxScale_5: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_5_mapping: - frozen: false -evaluation_BoxScale_6: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_6_mapping: - frozen: false -evaluation_BoxScale_7: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_7_mapping: - frozen: false -evaluation_BoxScale_8: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_8_mapping: - frozen: false -evaluation_BoxScale_9: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -evaluation_BoxScale_9_mapping: - frozen: false -evaluation_BoxScale_mapping: - frozen: false -final_BoxScale: - data_id: -1 - num: 100 - start: 0.9 - stop: 2.0 -final_BoxScale_mapping: - frozen: false -final_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -isolated_mol_ConfigurationSelection_1: - n_configurations: 40 - seed: 1234 -isolated_mol_MLModel: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -isolated_mol_MLModel_1: - jax_enable_x64: true - use_energy: true - use_forces: true - use_stresses: false -isolated_mol_SmilesToConformers: - cell: 100 - maxAttempts: 1000 - numConfs: 200 - seed: 42 - smiles: CS(=O)C -volume_scan_ASEMD: - data_id: -1 - dump_rate: 1000 - init_temperature: null - repeat: - - 1 - - 1 - - 1 - sampling_rate: 10 - steps: 250 -volume_scan_ASEMD_checker_list_0: - larger_only: true - max_std: null - max_value: 2.0 - minimum_window_size: 1 - value: energy_uncertainty - window_size: 500 -volume_scan_ASEMD_thermostat: - friction: 0.01 - temperature: 298.15 - time_step: 0.5 -volume_scan_BoxScale: - data_id: -1 - num: 50 - start: 0.9 - stop: 1.7 -volume_scan_BoxScale_mapping: - frozen: false diff --git a/zntrack.json b/zntrack.json index eb8bed3..74dc0d9 100644 --- a/zntrack.json +++ b/zntrack.json @@ -128,15558 +128,5 @@ "_type": "pathlib.Path", "value": "nodes/ASEGeoOpt" } - }, - "ConfigurationSelection": { - "data": { - "ASEGeoOpt": { - "_type": "znflow.Connection", - "value": { - "instance": { - "_type": "zntrack.Node", - "value": { - "module": "ipsuite.nodes", - "cls": "ASEGeoOpt", - "name": "ASEGeoOpt", - "remote": null, - "rev": null - } - }, - "attribute": "atoms", - "item": null - } - } - }, - "data_file": null, - "exclude": null, - "exclude_configurations": null, - "nwd": { - "_type": "pathlib.Path", - "value": "nodes/ConfigurationSelection" - } - }, - "AL_0_MLModel": { - "config": "config/apax_1.yaml", - "data": { - "_type": "znflow.Connection", - "value": { - "instance": { - "_type": "zntrack.Node", - "value": { - "module": "ipsuite.nodes", - "cls": "RandomSelection", - "name": "ConfigurationSelection", - "remote": null, - "rev": null - } - }, - "attribute": "excluded_atoms", - "item": null - } - }, - "metrics_epoch": { - "_type": "pathlib.Path", - "value": "$nwd$/log.csv" - }, - "model_directory": { - "_type": "pathlib.Path", - "value": "$nwd$/apax_model" - }, - "train_data_file": { - "_type": "pathlib.Path", - "value": "$nwd$/train_atoms.extxyz" - }, - "train_log_file": { - "_type": "pathlib.Path", - "value": "$nwd$/train.log" - }, - "validation_data": { - "_type": "znflow.Connection", - "value": { - "instance": { - "_type": "zntrack.Node", - "value": { - "module": "ipsuite.nodes", - "cls": "RandomSelection", - "name": "ConfigurationSelection", - "remote": null, - "rev": null - } - }, - "attribute": "atoms", - "item": null - } - }, - "validation_data_file": { - "_type": "pathlib.Path", - "value": 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PythonFZ Date: Fri, 13 Oct 2023 15:46:02 +0200 Subject: [PATCH 2/6] AIMD, 300 K --- cp2k_md.yaml | 76 ++++++++++++++++++++++++ dvc.lock | 107 ++++++++++++++++++++++++++++++++++ dvc.yaml | 14 +++++ env.yaml | 15 ++--- main.ipynb | 35 +++++++++-- nodes/CP2KYaml/.gitignore | 1 + nodes/CP2KYaml/node-meta.json | 1 + params.yaml | 2 + submit_cpu.sh | 17 ++++++ zntrack.json | 31 ++++++++++ 10 files changed, 284 insertions(+), 15 deletions(-) create mode 100644 cp2k_md.yaml create mode 100644 nodes/CP2KYaml/.gitignore create mode 100644 nodes/CP2KYaml/node-meta.json create mode 100644 submit_cpu.sh diff --git a/cp2k_md.yaml b/cp2k_md.yaml new file mode 100644 index 0000000..dd78c6f --- /dev/null +++ b/cp2k_md.yaml @@ -0,0 +1,76 @@ +global: + run_type: md +force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 +motion: + print: + trajectory: + each: + md: 1 + forces: + each: + md: 1 + stress: + each: + md: 1 + restart: + each: + md: 1 + md: + ensemble: nvt + temperature: 298.15 + timestep: 0.5 + steps: 4859 + thermostat: + type: nose + region: massive + nose: + timecon: 100 diff --git a/dvc.lock b/dvc.lock index c603764..838f709 100644 --- a/dvc.lock +++ b/dvc.lock @@ -25029,3 +25029,110 @@ stages: hash: md5 md5: bf2e9cc956893dd0d1eda9eb70864bed size: 4875 + CP2KYaml: + cmd: zntrack run ipsuite.nodes.CP2KYaml --name CP2KYaml + deps: + - path: nodes/ASEGeoOpt/model_outs + hash: md5 + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json + hash: md5 + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 + hash: md5 + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + params: + params.yaml: + CP2KYaml: + data_id: 0 + cp2k_md.yaml: + force_eval: + method: quickstep + DFT: + mgrid: + cutoff: 600.0 + rel_cutoff: 80.0 + ngrids: 5 + QS: + eps_filter_matrix: 0.0 + eps_pgf_orb: 0.0001 + SCF: + scf_guess: restart + max_scf: 100 + eps_scf: 1e-06 + OT: + minimizer: diis + preconditioner: full_single_inverse + outer_scf: + max_scf: 100 + eps_scf: 1e-06 + print: + restart: + each: + QS_SCF: 0 + XC: + xc_functional: + _: BLYP + vdw_potential: + pair_potential: + type: DFTD3 + parameter_file_name: dftd3.dat + reference_functional: BLYP + r_cutoff: 18 + potential_type: pair_potential + basis_set_file_name: BASIS_MOLOPT + potential_file_name: GTH_POTENTIALS + subsys: + kind: + O: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + C: + basis_set: TZV2P-MOLOPT-GTH-q4 + potential: GTH-BLYP-q4 + H: + basis_set: TZV2P-MOLOPT-GTH-q1 + potential: GTH-BLYP-q1 + S: + basis_set: TZV2P-MOLOPT-GTH-q6 + potential: GTH-BLYP-q6 + global: + run_type: md + motion: + print: + trajectory: + each: + md: 1 + forces: + each: + md: 1 + stress: + each: + md: 1 + restart: + each: + md: 1 + md: + ensemble: nvt + temperature: 298.15 + timestep: 0.5 + steps: 4859 + thermostat: + type: nose + region: massive + nose: + timecon: 100 + outs: + - path: nodes/CP2KYaml/cp2k + hash: md5 + md5: b2aca696e59934fdb490079dfddd314b.dir + size: 651354638 + nfiles: 23 + - path: nodes/CP2KYaml/node-meta.json + hash: md5 + md5: fcc81438039781de714de541e7b3dc39 + size: 14 diff --git a/dvc.yaml b/dvc.yaml index d136b0f..d139edd 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -57,3 +57,17 @@ stages: metrics: - nodes/ASEGeoOpt/node-meta.json: cache: false + CP2KYaml: + cmd: zntrack run ipsuite.nodes.CP2KYaml --name CP2KYaml + deps: + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + params: + - CP2KYaml + - cp2k_md.yaml: + outs: + - nodes/CP2KYaml/cp2k + metrics: + - nodes/CP2KYaml/node-meta.json: + cache: false diff --git a/env.yaml b/env.yaml index c1621e3..d285b4b 100644 --- a/env.yaml +++ b/env.yaml @@ -1,10 +1,5 @@ -global: - OMP_NUM_THREADS: "10" - -#stages: -# CP2KSinglePoint: -# OMP_NUM_THREADS: "64" -# # Prediction: - # OPENBLAS_NUM_THREADS: "1" - # OMP_NUM_THREADS: "1" - +stages: + CP2KYaml: + CAN_NOT_BE_EMPY: EMPTY + # IPSUITE_CP2K_SHELL: "mpirun -n 1 cp2k.psmp" + # OMP_NUM_THREADS: "1" diff --git a/main.ipynb b/main.ipynb index 648b2a6..76ed63a 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-12 14:53:05,301 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-10-12 15:16:50,089 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -108,6 +108,12 @@ " data=packmol.atoms,\n", " optimizer=\"BFGS\",\n", " run_kwargs={\"fmax\": 0.5},\n", + " )\n", + "\n", + " aimd = ips.calculators.CP2KYaml(\n", + " data=geopt.atoms,\n", + " cp2k_bin=None,\n", + " cp2k_params=\"cp2k_md.yaml\"\n", " )" ] }, @@ -128,10 +134,23 @@ "output_type": "stream", "text": [ "Running DVC command: 'stage add --name SmilesToAtoms --force ...'\n", - "Running DVC command: 'stage add --name Packmol --force ...'\n", + "\u0000Running DVC command: 'stage add --name Packmol --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "\u0000" ] }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name CP2KSinglePoint --force ...'\n" + ] + }, { "name": "stdout", "output_type": "stream", @@ -143,7 +162,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name CP2KSinglePoint --force ...'\n", + "Running DVC command: 'stage add --name ASEGeoOpt --force ...'\n", "\u0000" ] }, @@ -158,7 +177,13 @@ "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name ASEGeoOpt --force ...'\n", + "\u0000Running DVC command: 'stage add --name CP2KYaml --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "\u0000" ] }, @@ -166,7 +191,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "\u0000\u0000" + "\u0000" ] }, { diff --git a/nodes/CP2KYaml/.gitignore b/nodes/CP2KYaml/.gitignore new file mode 100644 index 0000000..97f6d5e --- /dev/null +++ b/nodes/CP2KYaml/.gitignore @@ -0,0 +1 @@ +/cp2k diff --git a/nodes/CP2KYaml/node-meta.json b/nodes/CP2KYaml/node-meta.json new file mode 100644 index 0000000..b10eb4c --- /dev/null +++ b/nodes/CP2KYaml/node-meta.json @@ -0,0 +1 @@ +stopped early diff --git a/params.yaml b/params.yaml index c870fc5..2da64ec 100644 --- a/params.yaml +++ b/params.yaml @@ -9,6 +9,8 @@ ASEGeoOpt: - 1 run_kwargs: fmax: 0.5 +CP2KYaml: + data_id: 0 Packmol: box: null count: diff --git a/submit_cpu.sh b/submit_cpu.sh new file mode 100644 index 0000000..2847033 --- /dev/null +++ b/submit_cpu.sh @@ -0,0 +1,17 @@ +#!/bin/bash +#SBATCH --partition=cpu-multi +#SBATCH --ntasks=32 +#SBATCH --cpus-per-task=8 +#SBATCH --time=48:00:00 +#SBATCH --mem=64gb + +source ~/.bashrc + +export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} +export IPSUITE_CP2K_SHELL="mpirun -n ${SLURM_NTASKS} cp2k.psmp" + +module load compiler/gnu +module load mpi/openmpi +conda activate ips_apax + +dvc repro diff --git a/zntrack.json b/zntrack.json index 74dc0d9..ced2939 100644 --- a/zntrack.json +++ b/zntrack.json @@ -128,5 +128,36 @@ "_type": "pathlib.Path", "value": "nodes/ASEGeoOpt" } + }, + "CP2KYaml": { + "cp2k_bin": null, + "cp2k_directory": { + "_type": "pathlib.Path", + "value": "$nwd$/cp2k" + }, + "cp2k_params": "cp2k_md.yaml", + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "ASEGeoOpt", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "wfn_restart": null, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/CP2KYaml" + } } } \ No newline at end of file From c855fbad60f02b501be0533ba6fbb7cff7c20ca2 Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Sun, 15 Oct 2023 12:55:35 +0200 Subject: [PATCH 3/6] 360 K AIMD; still freezing --- cp2k_md.yaml | 2 +- dvc.lock | 10 +++++----- nodes/CP2KYaml/node-meta.json | 2 +- 3 files changed, 7 insertions(+), 7 deletions(-) diff --git a/cp2k_md.yaml b/cp2k_md.yaml index dd78c6f..6060e7e 100644 --- a/cp2k_md.yaml +++ b/cp2k_md.yaml @@ -66,7 +66,7 @@ motion: md: 1 md: ensemble: nvt - temperature: 298.15 + temperature: 360 timestep: 0.5 steps: 4859 thermostat: diff --git a/dvc.lock b/dvc.lock index 838f709..91f6857 100644 --- a/dvc.lock +++ b/dvc.lock @@ -25118,7 +25118,7 @@ stages: md: 1 md: ensemble: nvt - temperature: 298.15 + temperature: 360 timestep: 0.5 steps: 4859 thermostat: @@ -25129,10 +25129,10 @@ stages: outs: - path: nodes/CP2KYaml/cp2k hash: md5 - md5: b2aca696e59934fdb490079dfddd314b.dir - size: 651354638 + md5: 90242e14d382ba2c3a5de397e9ccc0c8.dir + size: 657002449 nfiles: 23 - path: nodes/CP2KYaml/node-meta.json hash: md5 - md5: fcc81438039781de714de541e7b3dc39 - size: 14 + md5: 7093583822b5e732d3fd1832bda1d474 + size: 48 diff --git a/nodes/CP2KYaml/node-meta.json b/nodes/CP2KYaml/node-meta.json index b10eb4c..460d571 100644 --- a/nodes/CP2KYaml/node-meta.json +++ b/nodes/CP2KYaml/node-meta.json @@ -1 +1 @@ -stopped early +{"uuid": "d08e0a9a-8bf4-494b-9f49-0bc4460e24f6"} \ No newline at end of file From fa122d918ab134840e722fafd8c9135e41ce30e3 Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Mon, 16 Oct 2023 13:26:56 +0200 Subject: [PATCH 4/6] AIMD, 360K, working --- dvc.lock | 8 ++++---- main.ipynb | 12 +++--------- nodes/CP2KYaml/node-meta.json | 2 +- params.yaml | 2 +- 4 files changed, 9 insertions(+), 15 deletions(-) diff --git a/dvc.lock b/dvc.lock index 91f6857..31dd772 100644 --- a/dvc.lock +++ b/dvc.lock @@ -25048,7 +25048,7 @@ stages: params: params.yaml: CP2KYaml: - data_id: 0 + data_id: -1 cp2k_md.yaml: force_eval: method: quickstep @@ -25129,10 +25129,10 @@ stages: outs: - path: nodes/CP2KYaml/cp2k hash: md5 - md5: 90242e14d382ba2c3a5de397e9ccc0c8.dir - size: 657002449 + md5: 36c379310766aa8c61c75e54ab578a5b.dir + size: 652585017 nfiles: 23 - path: nodes/CP2KYaml/node-meta.json hash: md5 - md5: 7093583822b5e732d3fd1832bda1d474 + md5: 0a3cc4c0b1097922c832650e608936c0 size: 48 diff --git a/main.ipynb b/main.ipynb index 76ed63a..24a5300 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-12 15:16:50,089 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-10-15 12:59:18,197 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -112,6 +112,7 @@ "\n", " aimd = ips.calculators.CP2KYaml(\n", " data=geopt.atoms,\n", + " data_id=-1,\n", " cp2k_bin=None,\n", " cp2k_params=\"cp2k_md.yaml\"\n", " )" @@ -184,14 +185,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" + "\u0000\u0000" ] }, { diff --git a/nodes/CP2KYaml/node-meta.json b/nodes/CP2KYaml/node-meta.json index 460d571..7910ae2 100644 --- a/nodes/CP2KYaml/node-meta.json +++ b/nodes/CP2KYaml/node-meta.json @@ -1 +1 @@ -{"uuid": "d08e0a9a-8bf4-494b-9f49-0bc4460e24f6"} \ No newline at end of file +{"uuid": "4c7fbb82-f602-4640-a5af-aac7e4726e13"} \ No newline at end of file diff --git a/params.yaml b/params.yaml index 2da64ec..00458e6 100644 --- a/params.yaml +++ b/params.yaml @@ -10,7 +10,7 @@ ASEGeoOpt: run_kwargs: fmax: 0.5 CP2KYaml: - data_id: 0 + data_id: -1 Packmol: box: null count: From ef00964ca426ef00fd32e1801cc4919c6d01bbc1 Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Thu, 26 Oct 2023 12:07:26 +0200 Subject: [PATCH 5/6] AIMD 6 ps --- cp2k_md.yaml | 2 +- dvc.lock | 10 +++++----- nodes/CP2KYaml/node-meta.json | 2 +- submit_cpu.sh | 2 +- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/cp2k_md.yaml b/cp2k_md.yaml index 6060e7e..1742af2 100644 --- a/cp2k_md.yaml +++ b/cp2k_md.yaml @@ -68,7 +68,7 @@ motion: ensemble: nvt temperature: 360 timestep: 0.5 - steps: 4859 + steps: 12000 thermostat: type: nose region: massive diff --git a/dvc.lock b/dvc.lock index 31dd772..c0f3e4e 100644 --- a/dvc.lock +++ b/dvc.lock @@ -25120,7 +25120,7 @@ stages: ensemble: nvt temperature: 360 timestep: 0.5 - steps: 4859 + steps: 12000 thermostat: type: nose region: massive @@ -25129,10 +25129,10 @@ stages: outs: - path: nodes/CP2KYaml/cp2k hash: md5 - md5: 36c379310766aa8c61c75e54ab578a5b.dir - size: 652585017 - nfiles: 23 + md5: 3edda8bb305bf54797df5f60d2e2b137.dir + size: 1483817170 + nfiles: 38 - path: nodes/CP2KYaml/node-meta.json hash: md5 - md5: 0a3cc4c0b1097922c832650e608936c0 + md5: 262e7d278116ccd0377b3a40b3b4c116 size: 48 diff --git a/nodes/CP2KYaml/node-meta.json b/nodes/CP2KYaml/node-meta.json index 7910ae2..1e67c94 100644 --- a/nodes/CP2KYaml/node-meta.json +++ b/nodes/CP2KYaml/node-meta.json @@ -1 +1 @@ -{"uuid": "4c7fbb82-f602-4640-a5af-aac7e4726e13"} \ No newline at end of file +{"uuid": "70fabdfd-f52c-40bd-9b8b-1c1f79931688"} \ No newline at end of file diff --git a/submit_cpu.sh b/submit_cpu.sh index 2847033..94c439a 100644 --- a/submit_cpu.sh +++ b/submit_cpu.sh @@ -3,7 +3,7 @@ #SBATCH --ntasks=32 #SBATCH --cpus-per-task=8 #SBATCH --time=48:00:00 -#SBATCH --mem=64gb +#SBATCH --mem=8gb source ~/.bashrc From 271d32429ce7e2cca81eacd5e227f6b7c0760e2c Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Thu, 14 Dec 2023 17:53:38 +0100 Subject: [PATCH 6/6] update remote --- .dvc/config | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/.dvc/config b/.dvc/config index 101b0ed..32d244a 100644 --- a/.dvc/config +++ b/.dvc/config @@ -1,8 +1,8 @@ [core] remote = origin ['remote "origin"'] - url = s3://dvc/IPS-DMSO - endpointurl = https://minio.pythonf.net - access_key_id = DMSOgzb6NSeJZRIb - secret_access_key = qSZqFqYtR98hs1nS8avAZZ9xDHrNWD3z + url = s3://public/paper/dmso2023/ + endpointurl = https://minio.icp.uni-stuttgart.de + access_key_id = public_eip8waishae6ies + secret_access_key = OoCiedah9aw9Pui8mie7phahlatie7oi