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dvc.yaml
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plots:
- nodes/classical/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML0/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML1/ASEMD/metrics_dict.csv: {}
- nodes/ML1/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML1/EnergyHistogram/labels_df.csv: {}
- nodes/ML1/ForcesHistogram/labels_df.csv: {}
- nodes/ML2/ASEMD/metrics_dict.csv: {}
- nodes/ML2/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML2/EnergyHistogram/labels_df.csv: {}
- nodes/ML2/ForcesHistogram/labels_df.csv: {}
- nodes/ML3/ASEMD/metrics_dict.csv: {}
- nodes/ML3/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML3/EnergyHistogram/labels_df.csv: {}
- nodes/ML3/ForcesHistogram/labels_df.csv: {}
- nodes/ML4/ASEMD/metrics_dict.csv: {}
- nodes/ML4/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML4/EnergyHistogram/labels_df.csv: {}
- nodes/ML4/ForcesHistogram/labels_df.csv: {}
- nodes/ML5/ASEMD/metrics_dict.csv: {}
- nodes/ML5/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML5/EnergyHistogram/labels_df.csv: {}
- nodes/ML5/ForcesHistogram/labels_df.csv: {}
- nodes/ML6/ASEMD/metrics_dict.csv: {}
- nodes/ML6/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML6/EnergyHistogram/labels_df.csv: {}
- nodes/ML6/ForcesHistogram/labels_df.csv: {}
- nodes/ML7/ASEMD/metrics_dict.csv: {}
- nodes/ML7/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML7/EnergyHistogram/labels_df.csv: {}
- nodes/ML7/ForcesHistogram/labels_df.csv: {}
- nodes/ML8/ASEMD/metrics_dict.csv: {}
- nodes/ML8/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML8/EnergyHistogram/labels_df.csv: {}
- nodes/ML8/ForcesHistogram/labels_df.csv: {}
- nodes/ML9/ASEMD/metrics_dict.csv: {}
- nodes/ML9/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML9/EnergyHistogram/labels_df.csv: {}
- nodes/ML9/ForcesHistogram/labels_df.csv: {}
- nodes/ML10/ASEMD/metrics_dict.csv: {}
- nodes/ML10/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML11_MultiPack/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML10/EnergyHistogram/labels_df.csv: {}
- nodes/ML10/ForcesHistogram/labels_df.csv: {}
- nodes/ML11_MultiPack/EnergyHistogram/labels_df.csv: {}
- nodes/ML11_MultiPack/ForcesHistogram/labels_df.csv: {}
- nodes/ML12/ASEMD/metrics_dict.csv: {}
- nodes/ML12/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/VS/BoxScale/energies.csv:
x: x
x_label: Scale factor of the initial cell
y: y
y_label: predicted energy
- nodes/VS/BoxScale_1/energies.csv:
x: x
x_label: Scale factor of the initial cell
y: y
y_label: predicted energy
- nodes/VS/BoxScale_2/energies.csv:
x: x
x_label: Scale factor of the initial cell
y: y
y_label: predicted energy
- nodes/VS/BoxScale_3/energies.csv:
x: x
x_label: Scale factor of the initial cell
y: y
y_label: predicted energy
- nodes/VS/BoxScale_4/energies.csv:
x: x
x_label: Scale factor of the initial cell
y: y
y_label: predicted energy
- nodes/ML12/EnergyHistogram/labels_df.csv: {}
- nodes/ML12/ForcesHistogram/labels_df.csv: {}
- nodes/VS/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/VS/EnergyHistogram/labels_df.csv: {}
- nodes/VS/ForcesHistogram/labels_df.csv: {}
- nodes/ML13/ASEMD/metrics_dict.csv: {}
- nodes/ML13/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML14/ASEMD/metrics_dict.csv: {}
- nodes/ML14/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML14/EnergyHistogram/labels_df.csv: {}
- nodes/ML14/ForcesHistogram/labels_df.csv: {}
- 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/final_ensemble/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML15/ASEMD/metrics_dict.csv: {}
- nodes/ML15/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML15/EnergyHistogram/labels_df.csv: {}
- nodes/ML15/ForcesHistogram/labels_df.csv: {}
- nodes/wo_d3/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/wo_d3_split/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/wo_d3_model/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML16/ASEMD/metrics_dict.csv: {}
- nodes/ML16/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML16/EnergyHistogram/labels_df.csv: {}
- nodes/ML16/ForcesHistogram/labels_df.csv: {}
- nodes/d3_models/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/d3_models/MLModel_1/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML17_sampling/ASEMD/metrics_dict.csv: {}
- nodes/ML17_sampling/ASEMD_1/metrics_dict.csv: {}
- nodes/ML17_training/MLModel/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML17_training/MLModel_1/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML17_training/MLModel_2/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML17_training/MLModel_3/log.csv:
template: dvc_plots/templates/y_log.json
x: epoch
x_label: epochs
y: val_loss
y_label: validation loss
- nodes/ML17_eval/EnergyHistogram_1/labels_df.csv: {}
- nodes/ML17_eval/ForcesHistogram_1/labels_df.csv: {}
- nodes/ML17_eval/ForcesHistogram/labels_df.csv: {}
- nodes/ML17_eval/EnergyHistogram_2/labels_df.csv: {}
- nodes/ML17_eval/EnergyHistogram/labels_df.csv: {}
- nodes/ML17_eval/ForcesHistogram_2/labels_df.csv: {}
stages:
ML0_ConfigurationSelection:
cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML0_ConfigurationSelection
deps:
- nodes/classical/ConfigurationSelection_2/node-meta.json
- nodes/classical/ConfigurationSelection_2/selected_configurations.json
- nodes/classical/ConfigurationSelection_2/selection.png
- nodes/classical/MLModel/apax_model
- nodes/classical/MLModel/log.csv
- nodes/classical/MLModel/metrics.json
- nodes/classical/MLModel/node-meta.json
- nodes/classical/MLModel/train.log
- nodes/classical/MLModel/train_atoms.extxyz
- nodes/classical/MLModel/val_atoms.extxyz
metrics:
- nodes/ML0/ConfigurationSelection/node-meta.json:
cache: false
outs:
- nodes/ML0/ConfigurationSelection/selected_configurations.json
- nodes/ML0/ConfigurationSelection/selection.png
params:
- ML0_ConfigurationSelection
ML0_EnergyHistogram:
cmd: zntrack run ipsuite.nodes.EnergyHistogram --name ML0_EnergyHistogram
deps:
- nodes/ML0/ConfigurationSelection/node-meta.json
- nodes/ML0/ConfigurationSelection/selected_configurations.json
- nodes/ML0/ConfigurationSelection/selection.png
- nodes/classical/ConfigurationSelection_2/node-meta.json
- nodes/classical/ConfigurationSelection_2/selected_configurations.json
- nodes/classical/ConfigurationSelection_2/selection.png
metrics:
- nodes/ML0/EnergyHistogram/metrics.json:
cache: false
- nodes/ML0/EnergyHistogram/node-meta.json:
cache: false
outs:
- nodes/ML0/EnergyHistogram/labels_df.csv
- nodes/ML0/EnergyHistogram/plots
params:
- ML0_EnergyHistogram
ML0_ForcesHistogram:
cmd: zntrack run ipsuite.nodes.ForcesHistogram --name ML0_ForcesHistogram
deps:
- nodes/ML0/ConfigurationSelection/node-meta.json
- nodes/ML0/ConfigurationSelection/selected_configurations.json
- nodes/ML0/ConfigurationSelection/selection.png
- nodes/classical/ConfigurationSelection_2/node-meta.json
- nodes/classical/ConfigurationSelection_2/selected_configurations.json
- nodes/classical/ConfigurationSelection_2/selection.png
metrics:
- nodes/ML0/ForcesHistogram/metrics.json:
cache: false
- nodes/ML0/ForcesHistogram/node-meta.json:
cache: false
outs:
- nodes/ML0/ForcesHistogram/labels_df.csv
- nodes/ML0/ForcesHistogram/plots
params:
- ML0_ForcesHistogram
ML0_MLModel:
cmd: zntrack run ipsuite.nodes.Apax --name ML0_MLModel
deps:
- nodes/ML0/ConfigurationSelection/node-meta.json
- nodes/ML0/ConfigurationSelection/selected_configurations.json
- nodes/ML0/ConfigurationSelection/selection.png
- nodes/classical/ConfigurationSelection_1/node-meta.json
- nodes/classical/ConfigurationSelection_1/selected_configurations.json
- nodes/classical/ConfigurationSelection_1/selection.png
- nodes/classical/ConfigurationSelection_2/node-meta.json
- nodes/classical/ConfigurationSelection_2/selected_configurations.json
- nodes/classical/ConfigurationSelection_2/selection.png
metrics:
- nodes/ML0/MLModel/metrics.json:
cache: false
- nodes/ML0/MLModel/node-meta.json:
cache: false
outs:
- nodes/ML0/MLModel/apax_model
- nodes/ML0/MLModel/log.csv
- nodes/ML0/MLModel/train.log
- nodes/ML0/MLModel/train_atoms.extxyz
- nodes/ML0/MLModel/val_atoms.extxyz
params:
- ML0_MLModel
- config/initial_model.yaml:
ML0_Prediction:
cmd: zntrack run ipsuite.nodes.Prediction --name ML0_Prediction
deps:
- nodes/ML0/MLModel/apax_model
- nodes/ML0/MLModel/log.csv
- nodes/ML0/MLModel/metrics.json
- nodes/ML0/MLModel/node-meta.json
- nodes/ML0/MLModel/train.log
- nodes/ML0/MLModel/train_atoms.extxyz
- nodes/ML0/MLModel/val_atoms.extxyz
- nodes/classical/ConfigurationSelection/node-meta.json
- nodes/classical/ConfigurationSelection/selected_configurations.json
- nodes/classical/ConfigurationSelection/selection.png
metrics:
- nodes/ML0/Prediction/node-meta.json:
cache: false
outs:
- nodes/ML0/Prediction/atoms.h5
ML0_PredictionMetrics:
cmd: zntrack run ipsuite.nodes.PredictionMetrics --name ML0_PredictionMetrics
deps:
- nodes/ML0/Prediction/atoms.h5
- nodes/ML0/Prediction/node-meta.json
metrics:
- nodes/ML0/PredictionMetrics/deviat_stress.json:
cache: false
- nodes/ML0/PredictionMetrics/energy.json:
cache: false
- nodes/ML0/PredictionMetrics/forces.json:
cache: false
- nodes/ML0/PredictionMetrics/hydro_stress.json:
cache: false
- nodes/ML0/PredictionMetrics/node-meta.json:
cache: false
- nodes/ML0/PredictionMetrics/stress.json:
cache: false
outs:
- nodes/ML0/PredictionMetrics/energy_df.csv
- nodes/ML0/PredictionMetrics/forces_df.csv
- nodes/ML0/PredictionMetrics/plots
- nodes/ML0/PredictionMetrics/stress_deviatoric_df.csv
- nodes/ML0/PredictionMetrics/stress_df.csv
- nodes/ML0/PredictionMetrics/stress_hydrostatic_df.csv
ML10_ASEGeoOpt:
cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name ML10_ASEGeoOpt
deps:
- nodes/ML10/ASEMD/metrics_dict.csv
- nodes/ML10/ASEMD/model
- nodes/ML10/ASEMD/node-meta.json
- nodes/ML10/ASEMD/steps_before_stopping.json
- nodes/ML10/ASEMD/trajectory.h5
- nodes/ML9/MLModel/apax_model
- nodes/ML9/MLModel/log.csv
- nodes/ML9/MLModel/metrics.json
- nodes/ML9/MLModel/node-meta.json
- nodes/ML9/MLModel/train.log
- nodes/ML9/MLModel/train_atoms.extxyz
- nodes/ML9/MLModel/val_atoms.extxyz
metrics:
- nodes/ML10/ASEGeoOpt/node-meta.json:
cache: false
outs:
- nodes/ML10/ASEGeoOpt/model_outs
- nodes/ML10/ASEGeoOpt/trajectory.h5
params:
- ML10_ASEGeoOpt
ML10_ASEMD:
cmd: zntrack run ipsuite.nodes.ASEMD --name ML10_ASEMD
deps:
- nodes/ML9/ASEGeoOpt/model_outs
- nodes/ML9/ASEGeoOpt/node-meta.json
- nodes/ML9/ASEGeoOpt/trajectory.h5
- nodes/ML9/MLModel/apax_model
- nodes/ML9/MLModel/log.csv
- nodes/ML9/MLModel/metrics.json
- nodes/ML9/MLModel/node-meta.json
- nodes/ML9/MLModel/train.log
- nodes/ML9/MLModel/train_atoms.extxyz
- nodes/ML9/MLModel/val_atoms.extxyz
metrics:
- nodes/ML10/ASEMD/node-meta.json:
cache: false
- nodes/ML10/ASEMD/steps_before_stopping.json:
cache: false
outs:
- nodes/ML10/ASEMD/metrics_dict.csv
- nodes/ML10/ASEMD/model
- nodes/ML10/ASEMD/trajectory.h5
params:
- ML10_ASEMD
- ML10_ASEMD+checker_list+0
- ML10_ASEMD+modifier+0
- ML10_ASEMD+thermostat
ML10_CP2KSinglePoint:
cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name ML10_CP2KSinglePoint
deps:
- GTH_BASIS_SETS
- GTH_POTENTIALS
- dftd3.dat
- nodes/ML10/ConfigurationSelection/node-meta.json
- nodes/ML10/ConfigurationSelection/selected_configurations.json
- nodes/ML10/ConfigurationSelection/selection.png
metrics:
- nodes/ML10/CP2KSinglePoint/node-meta.json:
cache: false
outs:
- nodes/ML10/CP2KSinglePoint/atoms.h5
- nodes/ML10/CP2KSinglePoint/cp2k
params:
- config/cp2k.yaml:
ML10_ConfigurationSelection:
cmd: zntrack run ipsuite.nodes.BatchKernelSelection --name ML10_ConfigurationSelection
deps:
- nodes/ML0/ConfigurationSelection/node-meta.json
- nodes/ML0/ConfigurationSelection/selected_configurations.json
- nodes/ML0/ConfigurationSelection/selection.png
- nodes/ML1/CP2KSinglePoint/atoms.h5
- nodes/ML1/CP2KSinglePoint/cp2k
- nodes/ML1/CP2KSinglePoint/node-meta.json
- nodes/ML10/ASEGeoOpt/model_outs
- nodes/ML10/ASEGeoOpt/node-meta.json
- nodes/ML10/ASEGeoOpt/trajectory.h5
- nodes/ML10/ASEMD/metrics_dict.csv
- nodes/ML10/ASEMD/model
- nodes/ML10/ASEMD/node-meta.json
- nodes/ML10/ASEMD/steps_before_stopping.json
- nodes/ML10/ASEMD/trajectory.h5
- nodes/ML2/CP2KSinglePoint/atoms.h5
- nodes/ML2/CP2KSinglePoint/cp2k
- nodes/ML2/CP2KSinglePoint/node-meta.json
- nodes/ML3/CP2KSinglePoint/atoms.h5
- nodes/ML3/CP2KSinglePoint/cp2k
- nodes/ML3/CP2KSinglePoint/node-meta.json
- nodes/ML4/CP2KSinglePoint/atoms.h5
- nodes/ML4/CP2KSinglePoint/cp2k
- nodes/ML4/CP2KSinglePoint/node-meta.json
- nodes/ML5/CP2KSinglePoint/atoms.h5
- nodes/ML5/CP2KSinglePoint/cp2k
- nodes/ML5/CP2KSinglePoint/node-meta.json
- nodes/ML6/CP2KSinglePoint/atoms.h5
- nodes/ML6/CP2KSinglePoint/cp2k
- nodes/ML6/CP2KSinglePoint/node-meta.json
- nodes/ML7/CP2KSinglePoint/atoms.h5
- nodes/ML7/CP2KSinglePoint/cp2k
- nodes/ML7/CP2KSinglePoint/node-meta.json
- nodes/ML8/CP2KSinglePoint/atoms.h5
- nodes/ML8/CP2KSinglePoint/cp2k
- nodes/ML8/CP2KSinglePoint/node-meta.json
- nodes/ML9/CP2KSinglePoint/atoms.h5
- nodes/ML9/CP2KSinglePoint/cp2k
- nodes/ML9/CP2KSinglePoint/node-meta.json
- nodes/ML9/MLModel/apax_model
- nodes/ML9/MLModel/log.csv
- nodes/ML9/MLModel/metrics.json
- nodes/ML9/MLModel/node-meta.json
- nodes/ML9/MLModel/train.log
- nodes/ML9/MLModel/train_atoms.extxyz
- nodes/ML9/MLModel/val_atoms.extxyz
- nodes/classical/ConfigurationSelection_2/node-meta.json
- nodes/classical/ConfigurationSelection_2/selected_configurations.json
- nodes/classical/ConfigurationSelection_2/selection.png
metrics:
- nodes/ML10/ConfigurationSelection/node-meta.json:
cache: false
outs:
- nodes/ML10/ConfigurationSelection/selected_configurations.json
- nodes/ML10/ConfigurationSelection/selection.png
params:
- ML10_ConfigurationSelection
ML10_EnergyHistogram:
cmd: zntrack run ipsuite.nodes.EnergyHistogram --name ML10_EnergyHistogram
deps:
- nodes/ML0/ConfigurationSelection/node-meta.json
- nodes/ML0/ConfigurationSelection/selected_configurations.json
- nodes/ML0/ConfigurationSelection/selection.png
- nodes/ML1/CP2KSinglePoint/atoms.h5
- nodes/ML1/CP2KSinglePoint/cp2k
- nodes/ML1/CP2KSinglePoint/node-meta.json
- nodes/ML10/CP2KSinglePoint/atoms.h5
- nodes/ML10/CP2KSinglePoint/cp2k
- nodes/ML10/CP2KSinglePoint/node-meta.json
- nodes/ML2/CP2KSinglePoint/atoms.h5
- nodes/ML2/CP2KSinglePoint/cp2k
- nodes/ML2/CP2KSinglePoint/node-meta.json
- nodes/ML3/CP2KSinglePoint/atoms.h5
- nodes/ML3/CP2KSinglePoint/cp2k
- nodes/ML3/CP2KSinglePoint/node-meta.json
- nodes/ML4/CP2KSinglePoint/atoms.h5
- nodes/ML4/CP2KSinglePoint/cp2k
- nodes/ML4/CP2KSinglePoint/node-meta.json
- nodes/ML5/CP2KSinglePoint/atoms.h5
- nodes/ML5/CP2KSinglePoint/cp2k
- nodes/ML5/CP2KSinglePoint/node-meta.json
- nodes/ML6/CP2KSinglePoint/atoms.h5
- nodes/ML6/CP2KSinglePoint/cp2k
- nodes/ML6/CP2KSinglePoint/node-meta.json
- nodes/ML7/CP2KSinglePoint/atoms.h5
- nodes/ML7/CP2KSinglePoint/cp2k
- nodes/ML7/CP2KSinglePoint/node-meta.json
- nodes/ML8/CP2KSinglePoint/atoms.h5
- nodes/ML8/CP2KSinglePoint/cp2k
- nodes/ML8/CP2KSinglePoint/node-meta.json
- nodes/ML9/CP2KSinglePoint/atoms.h5
- nodes/ML9/CP2KSinglePoint/cp2k
- nodes/ML9/CP2KSinglePoint/node-meta.json
- nodes/classical/ConfigurationSelection_2/node-meta.json
- nodes/classical/ConfigurationSelection_2/selected_configurations.json
- nodes/classical/ConfigurationSelection_2/selection.png
metrics:
- nodes/ML10/EnergyHistogram/metrics.json:
cache: false
- nodes/ML10/EnergyHistogram/node-meta.json:
cache: false
outs:
- nodes/ML10/EnergyHistogram/labels_df.csv
- nodes/ML10/EnergyHistogram/plots
params:
- ML10_EnergyHistogram
ML10_ForcesHistogram:
cmd: zntrack run ipsuite.nodes.ForcesHistogram --name ML10_ForcesHistogram
deps:
- nodes/ML0/ConfigurationSelection/node-meta.json
- nodes/ML0/ConfigurationSelection/selected_configurations.json
- nodes/ML0/ConfigurationSelection/selection.png
- nodes/ML1/CP2KSinglePoint/atoms.h5
- nodes/ML1/CP2KSinglePoint/cp2k
- nodes/ML1/CP2KSinglePoint/node-meta.json
- nodes/ML10/CP2KSinglePoint/atoms.h5
- nodes/ML10/CP2KSinglePoint/cp2k
- nodes/ML10/CP2KSinglePoint/node-meta.json
- nodes/ML2/CP2KSinglePoint/atoms.h5
- nodes/ML2/CP2KSinglePoint/cp2k
- nodes/ML2/CP2KSinglePoint/node-meta.json
- nodes/ML3/CP2KSinglePoint/atoms.h5
- nodes/ML3/CP2KSinglePoint/cp2k
- nodes/ML3/CP2KSinglePoint/node-meta.json
- nodes/ML4/CP2KSinglePoint/atoms.h5
- nodes/ML4/CP2KSinglePoint/cp2k
- nodes/ML4/CP2KSinglePoint/node-meta.json
- nodes/ML5/CP2KSinglePoint/atoms.h5
- nodes/ML5/CP2KSinglePoint/cp2k
- nodes/ML5/CP2KSinglePoint/node-meta.json
- nodes/ML6/CP2KSinglePoint/atoms.h5
- nodes/ML6/CP2KSinglePoint/cp2k
- nodes/ML6/CP2KSinglePoint/node-meta.json
- nodes/ML7/CP2KSinglePoint/atoms.h5
- nodes/ML7/CP2KSinglePoint/cp2k
- nodes/ML7/CP2KSinglePoint/node-meta.json
- nodes/ML8/CP2KSinglePoint/atoms.h5
- nodes/ML8/CP2KSinglePoint/cp2k
- nodes/ML8/CP2KSinglePoint/node-meta.json
- nodes/ML9/CP2KSinglePoint/atoms.h5
- nodes/ML9/CP2KSinglePoint/cp2k
- nodes/ML9/CP2KSinglePoint/node-meta.json
- nodes/classical/ConfigurationSelection_2/node-meta.json
- nodes/classical/ConfigurationSelection_2/selected_configurations.json
- nodes/classical/ConfigurationSelection_2/selection.png
metrics:
- nodes/ML10/ForcesHistogram/metrics.json:
cache: false
- nodes/ML10/ForcesHistogram/node-meta.json:
cache: false
outs:
- nodes/ML10/ForcesHistogram/labels_df.csv
- nodes/ML10/ForcesHistogram/plots
params:
- ML10_ForcesHistogram
ML10_MLModel:
cmd: zntrack run ipsuite.nodes.Apax --name ML10_MLModel
deps:
- nodes/ML0/ConfigurationSelection/node-meta.json
- nodes/ML0/ConfigurationSelection/selected_configurations.json
- nodes/ML0/ConfigurationSelection/selection.png
- nodes/ML1/CP2KSinglePoint/atoms.h5
- nodes/ML1/CP2KSinglePoint/cp2k
- nodes/ML1/CP2KSinglePoint/node-meta.json
- nodes/ML10/CP2KSinglePoint/atoms.h5
- nodes/ML10/CP2KSinglePoint/cp2k
- nodes/ML10/CP2KSinglePoint/node-meta.json
- nodes/ML2/CP2KSinglePoint/atoms.h5
- nodes/ML2/CP2KSinglePoint/cp2k
- nodes/ML2/CP2KSinglePoint/node-meta.json
- nodes/ML3/CP2KSinglePoint/atoms.h5
- nodes/ML3/CP2KSinglePoint/cp2k
- nodes/ML3/CP2KSinglePoint/node-meta.json
- nodes/ML4/CP2KSinglePoint/atoms.h5
- nodes/ML4/CP2KSinglePoint/cp2k
- nodes/ML4/CP2KSinglePoint/node-meta.json
- nodes/ML5/CP2KSinglePoint/atoms.h5
- nodes/ML5/CP2KSinglePoint/cp2k
- nodes/ML5/CP2KSinglePoint/node-meta.json
- nodes/ML6/CP2KSinglePoint/atoms.h5
- nodes/ML6/CP2KSinglePoint/cp2k
- nodes/ML6/CP2KSinglePoint/node-meta.json
- nodes/ML7/CP2KSinglePoint/atoms.h5
- nodes/ML7/CP2KSinglePoint/cp2k
- nodes/ML7/CP2KSinglePoint/node-meta.json
- nodes/ML8/CP2KSinglePoint/atoms.h5
- nodes/ML8/CP2KSinglePoint/cp2k
- nodes/ML8/CP2KSinglePoint/node-meta.json
- nodes/ML9/CP2KSinglePoint/atoms.h5
- nodes/ML9/CP2KSinglePoint/cp2k
- nodes/ML9/CP2KSinglePoint/node-meta.json
- nodes/classical/ConfigurationSelection_1/node-meta.json
- nodes/classical/ConfigurationSelection_1/selected_configurations.json
- nodes/classical/ConfigurationSelection_1/selection.png
- nodes/classical/ConfigurationSelection_2/node-meta.json
- nodes/classical/ConfigurationSelection_2/selected_configurations.json
- nodes/classical/ConfigurationSelection_2/selection.png
metrics:
- nodes/ML10/MLModel/metrics.json:
cache: false
- nodes/ML10/MLModel/node-meta.json:
cache: false
outs:
- nodes/ML10/MLModel/apax_model
- nodes/ML10/MLModel/log.csv
- nodes/ML10/MLModel/train.log
- nodes/ML10/MLModel/train_atoms.extxyz
- nodes/ML10/MLModel/val_atoms.extxyz
params:
- ML10_MLModel
- config/initial_model.yaml:
ML10_Prediction:
cmd: zntrack run ipsuite.nodes.Prediction --name ML10_Prediction
deps:
- nodes/ML10/MLModel/apax_model
- nodes/ML10/MLModel/log.csv
- nodes/ML10/MLModel/metrics.json
- nodes/ML10/MLModel/node-meta.json
- nodes/ML10/MLModel/train.log
- nodes/ML10/MLModel/train_atoms.extxyz
- nodes/ML10/MLModel/val_atoms.extxyz
- nodes/classical/ConfigurationSelection/node-meta.json
- nodes/classical/ConfigurationSelection/selected_configurations.json
- nodes/classical/ConfigurationSelection/selection.png
metrics:
- nodes/ML10/Prediction/node-meta.json:
cache: false
outs:
- nodes/ML10/Prediction/atoms.h5
ML10_PredictionMetrics:
cmd: zntrack run ipsuite.nodes.PredictionMetrics --name ML10_PredictionMetrics
deps:
- nodes/ML10/Prediction/atoms.h5
- nodes/ML10/Prediction/node-meta.json
metrics:
- nodes/ML10/PredictionMetrics/deviat_stress.json:
cache: false
- nodes/ML10/PredictionMetrics/energy.json:
cache: false
- nodes/ML10/PredictionMetrics/forces.json:
cache: false
- nodes/ML10/PredictionMetrics/hydro_stress.json:
cache: false
- nodes/ML10/PredictionMetrics/node-meta.json:
cache: false
- nodes/ML10/PredictionMetrics/stress.json:
cache: false
outs:
- nodes/ML10/PredictionMetrics/energy_df.csv
- nodes/ML10/PredictionMetrics/forces_df.csv
- nodes/ML10/PredictionMetrics/plots
- nodes/ML10/PredictionMetrics/stress_deviatoric_df.csv
- nodes/ML10/PredictionMetrics/stress_df.csv
- nodes/ML10/PredictionMetrics/stress_hydrostatic_df.csv
ML11_MultiPack_CP2KSinglePoint:
cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name ML11_MultiPack_CP2KSinglePoint
deps:
- GTH_BASIS_SETS
- GTH_POTENTIALS
- dftd3.dat
- nodes/ML11_MultiPack/MultiPackmol_1/atoms.h5
- nodes/ML11_MultiPack/MultiPackmol_1/node-meta.json
- nodes/ML11_MultiPack/MultiPackmol_1/packmol
metrics:
- nodes/ML11_MultiPack/CP2KSinglePoint/node-meta.json:
cache: false
outs:
- nodes/ML11_MultiPack/CP2KSinglePoint/atoms.h5
- nodes/ML11_MultiPack/CP2KSinglePoint/cp2k
params:
- config/cp2k.yaml:
ML11_MultiPack_EnergyHistogram:
cmd: zntrack run ipsuite.nodes.EnergyHistogram --name ML11_MultiPack_EnergyHistogram
deps:
- nodes/ML0/ConfigurationSelection/node-meta.json
- nodes/ML0/ConfigurationSelection/selected_configurations.json
- nodes/ML0/ConfigurationSelection/selection.png
- nodes/ML1/CP2KSinglePoint/atoms.h5
- nodes/ML1/CP2KSinglePoint/cp2k
- nodes/ML1/CP2KSinglePoint/node-meta.json
- nodes/ML10/CP2KSinglePoint/atoms.h5
- nodes/ML10/CP2KSinglePoint/cp2k
- nodes/ML10/CP2KSinglePoint/node-meta.json
- nodes/ML11_MultiPack/CP2KSinglePoint/atoms.h5
- nodes/ML11_MultiPack/CP2KSinglePoint/cp2k
- nodes/ML11_MultiPack/CP2KSinglePoint/node-meta.json
- nodes/ML2/CP2KSinglePoint/atoms.h5
- nodes/ML2/CP2KSinglePoint/cp2k
- nodes/ML2/CP2KSinglePoint/node-meta.json
- nodes/ML3/CP2KSinglePoint/atoms.h5
- nodes/ML3/CP2KSinglePoint/cp2k
- nodes/ML3/CP2KSinglePoint/node-meta.json
- nodes/ML4/CP2KSinglePoint/atoms.h5
- nodes/ML4/CP2KSinglePoint/cp2k
- nodes/ML4/CP2KSinglePoint/node-meta.json
- nodes/ML5/CP2KSinglePoint/atoms.h5
- nodes/ML5/CP2KSinglePoint/cp2k
- nodes/ML5/CP2KSinglePoint/node-meta.json
- nodes/ML6/CP2KSinglePoint/atoms.h5
- nodes/ML6/CP2KSinglePoint/cp2k
- nodes/ML6/CP2KSinglePoint/node-meta.json
- nodes/ML7/CP2KSinglePoint/atoms.h5
- nodes/ML7/CP2KSinglePoint/cp2k
- nodes/ML7/CP2KSinglePoint/node-meta.json
- nodes/ML8/CP2KSinglePoint/atoms.h5
- nodes/ML8/CP2KSinglePoint/cp2k
- nodes/ML8/CP2KSinglePoint/node-meta.json
- nodes/ML9/CP2KSinglePoint/atoms.h5
- nodes/ML9/CP2KSinglePoint/cp2k
- nodes/ML9/CP2KSinglePoint/node-meta.json
- nodes/classical/ConfigurationSelection_2/node-meta.json
- nodes/classical/ConfigurationSelection_2/selected_configurations.json
- nodes/classical/ConfigurationSelection_2/selection.png
metrics:
- nodes/ML11_MultiPack/EnergyHistogram/metrics.json:
cache: false
- nodes/ML11_MultiPack/EnergyHistogram/node-meta.json:
cache: false
outs:
- nodes/ML11_MultiPack/EnergyHistogram/labels_df.csv
- nodes/ML11_MultiPack/EnergyHistogram/plots
params:
- ML11_MultiPack_EnergyHistogram
ML11_MultiPack_ForcesHistogram:
cmd: zntrack run ipsuite.nodes.ForcesHistogram --name ML11_MultiPack_ForcesHistogram
deps:
- nodes/ML0/ConfigurationSelection/node-meta.json
- nodes/ML0/ConfigurationSelection/selected_configurations.json
- nodes/ML0/ConfigurationSelection/selection.png
- nodes/ML1/CP2KSinglePoint/atoms.h5
- nodes/ML1/CP2KSinglePoint/cp2k
- nodes/ML1/CP2KSinglePoint/node-meta.json
- nodes/ML10/CP2KSinglePoint/atoms.h5
- nodes/ML10/CP2KSinglePoint/cp2k
- nodes/ML10/CP2KSinglePoint/node-meta.json
- nodes/ML11_MultiPack/CP2KSinglePoint/atoms.h5
- nodes/ML11_MultiPack/CP2KSinglePoint/cp2k
- nodes/ML11_MultiPack/CP2KSinglePoint/node-meta.json
- nodes/ML2/CP2KSinglePoint/atoms.h5
- nodes/ML2/CP2KSinglePoint/cp2k
- nodes/ML2/CP2KSinglePoint/node-meta.json
- nodes/ML3/CP2KSinglePoint/atoms.h5
- nodes/ML3/CP2KSinglePoint/cp2k
- nodes/ML3/CP2KSinglePoint/node-meta.json
- nodes/ML4/CP2KSinglePoint/atoms.h5
- nodes/ML4/CP2KSinglePoint/cp2k
- nodes/ML4/CP2KSinglePoint/node-meta.json
- nodes/ML5/CP2KSinglePoint/atoms.h5
- nodes/ML5/CP2KSinglePoint/cp2k
- nodes/ML5/CP2KSinglePoint/node-meta.json
- nodes/ML6/CP2KSinglePoint/atoms.h5
- nodes/ML6/CP2KSinglePoint/cp2k
- nodes/ML6/CP2KSinglePoint/node-meta.json
- nodes/ML7/CP2KSinglePoint/atoms.h5
- nodes/ML7/CP2KSinglePoint/cp2k
- nodes/ML7/CP2KSinglePoint/node-meta.json
- nodes/ML8/CP2KSinglePoint/atoms.h5
- nodes/ML8/CP2KSinglePoint/cp2k
- nodes/ML8/CP2KSinglePoint/node-meta.json
- nodes/ML9/CP2KSinglePoint/atoms.h5
- nodes/ML9/CP2KSinglePoint/cp2k
- nodes/ML9/CP2KSinglePoint/node-meta.json
- nodes/classical/ConfigurationSelection_2/node-meta.json
- nodes/classical/ConfigurationSelection_2/selected_configurations.json
- nodes/classical/ConfigurationSelection_2/selection.png
metrics:
- nodes/ML11_MultiPack/ForcesHistogram/metrics.json:
cache: false
- nodes/ML11_MultiPack/ForcesHistogram/node-meta.json:
cache: false
outs:
- nodes/ML11_MultiPack/ForcesHistogram/labels_df.csv
- nodes/ML11_MultiPack/ForcesHistogram/plots
params:
- ML11_MultiPack_ForcesHistogram
ML11_MultiPack_MLModel:
cmd: zntrack run ipsuite.nodes.Apax --name ML11_MultiPack_MLModel
deps:
- nodes/ML0/ConfigurationSelection/node-meta.json
- nodes/ML0/ConfigurationSelection/selected_configurations.json
- nodes/ML0/ConfigurationSelection/selection.png
- nodes/ML1/CP2KSinglePoint/atoms.h5
- nodes/ML1/CP2KSinglePoint/cp2k
- nodes/ML1/CP2KSinglePoint/node-meta.json
- nodes/ML10/CP2KSinglePoint/atoms.h5
- nodes/ML10/CP2KSinglePoint/cp2k
- nodes/ML10/CP2KSinglePoint/node-meta.json
- nodes/ML11_MultiPack/CP2KSinglePoint/atoms.h5
- nodes/ML11_MultiPack/CP2KSinglePoint/cp2k
- nodes/ML11_MultiPack/CP2KSinglePoint/node-meta.json
- nodes/ML2/CP2KSinglePoint/atoms.h5
- nodes/ML2/CP2KSinglePoint/cp2k
- nodes/ML2/CP2KSinglePoint/node-meta.json
- nodes/ML3/CP2KSinglePoint/atoms.h5
- nodes/ML3/CP2KSinglePoint/cp2k
- nodes/ML3/CP2KSinglePoint/node-meta.json
- nodes/ML4/CP2KSinglePoint/atoms.h5
- nodes/ML4/CP2KSinglePoint/cp2k
- nodes/ML4/CP2KSinglePoint/node-meta.json
- nodes/ML5/CP2KSinglePoint/atoms.h5
- nodes/ML5/CP2KSinglePoint/cp2k
- nodes/ML5/CP2KSinglePoint/node-meta.json
- nodes/ML6/CP2KSinglePoint/atoms.h5
- nodes/ML6/CP2KSinglePoint/cp2k
- nodes/ML6/CP2KSinglePoint/node-meta.json
- nodes/ML7/CP2KSinglePoint/atoms.h5
- nodes/ML7/CP2KSinglePoint/cp2k
- nodes/ML7/CP2KSinglePoint/node-meta.json
- nodes/ML8/CP2KSinglePoint/atoms.h5
- nodes/ML8/CP2KSinglePoint/cp2k
- nodes/ML8/CP2KSinglePoint/node-meta.json
- nodes/ML9/CP2KSinglePoint/atoms.h5
- nodes/ML9/CP2KSinglePoint/cp2k
- nodes/ML9/CP2KSinglePoint/node-meta.json
- nodes/classical/ConfigurationSelection_1/node-meta.json
- nodes/classical/ConfigurationSelection_1/selected_configurations.json
- nodes/classical/ConfigurationSelection_1/selection.png
- nodes/classical/ConfigurationSelection_2/node-meta.json
- nodes/classical/ConfigurationSelection_2/selected_configurations.json
- nodes/classical/ConfigurationSelection_2/selection.png
metrics:
- nodes/ML11_MultiPack/MLModel/metrics.json:
cache: false
- nodes/ML11_MultiPack/MLModel/node-meta.json:
cache: false
outs:
- nodes/ML11_MultiPack/MLModel/apax_model
- nodes/ML11_MultiPack/MLModel/log.csv
- nodes/ML11_MultiPack/MLModel/train.log
- nodes/ML11_MultiPack/MLModel/train_atoms.extxyz
- nodes/ML11_MultiPack/MLModel/val_atoms.extxyz
params:
- ML11_MultiPack_MLModel
- config/initial_model.yaml:
ML11_MultiPack_MultiPackmol:
cmd: zntrack run ipsuite.nodes.MultiPackmol --name ML11_MultiPack_MultiPackmol
deps:
- nodes/ML11_MultiPack/SmilesToConformers/atoms.h5
- nodes/ML11_MultiPack/SmilesToConformers/node-meta.json
- nodes/ML11_MultiPack/SmilesToConformers_1/atoms.h5
- nodes/ML11_MultiPack/SmilesToConformers_1/node-meta.json
metrics:
- nodes/ML11_MultiPack/MultiPackmol/node-meta.json:
cache: false
outs:
- nodes/ML11_MultiPack/MultiPackmol/atoms.h5
- nodes/ML11_MultiPack/MultiPackmol/packmol
params:
- ML11_MultiPack_MultiPackmol
ML11_MultiPack_MultiPackmol_1:
cmd: zntrack run ipsuite.nodes.MultiPackmol --name ML11_MultiPack_MultiPackmol_1
deps:
- nodes/ML11_MultiPack/MultiPackmol/atoms.h5
- nodes/ML11_MultiPack/MultiPackmol/node-meta.json
- nodes/ML11_MultiPack/MultiPackmol/packmol
metrics:
- nodes/ML11_MultiPack/MultiPackmol_1/node-meta.json:
cache: false
outs:
- nodes/ML11_MultiPack/MultiPackmol_1/atoms.h5
- nodes/ML11_MultiPack/MultiPackmol_1/packmol
params:
- ML11_MultiPack_MultiPackmol_1
ML11_MultiPack_Prediction:
cmd: zntrack run ipsuite.nodes.Prediction --name ML11_MultiPack_Prediction
deps:
- nodes/ML11_MultiPack/MLModel/apax_model
- nodes/ML11_MultiPack/MLModel/log.csv
- nodes/ML11_MultiPack/MLModel/metrics.json
- nodes/ML11_MultiPack/MLModel/node-meta.json
- nodes/ML11_MultiPack/MLModel/train.log
- nodes/ML11_MultiPack/MLModel/train_atoms.extxyz
- nodes/ML11_MultiPack/MLModel/val_atoms.extxyz
- nodes/classical/ConfigurationSelection/node-meta.json
- nodes/classical/ConfigurationSelection/selected_configurations.json
- nodes/classical/ConfigurationSelection/selection.png
metrics:
- nodes/ML11_MultiPack/Prediction/node-meta.json:
cache: false
outs:
- nodes/ML11_MultiPack/Prediction/atoms.h5
ML11_MultiPack_PredictionMetrics:
cmd: zntrack run ipsuite.nodes.PredictionMetrics --name ML11_MultiPack_PredictionMetrics
deps:
- nodes/ML11_MultiPack/Prediction/atoms.h5
- nodes/ML11_MultiPack/Prediction/node-meta.json
metrics:
- nodes/ML11_MultiPack/PredictionMetrics/deviat_stress.json:
cache: false
- nodes/ML11_MultiPack/PredictionMetrics/energy.json:
cache: false
- nodes/ML11_MultiPack/PredictionMetrics/forces.json:
cache: false
- nodes/ML11_MultiPack/PredictionMetrics/hydro_stress.json:
cache: false
- nodes/ML11_MultiPack/PredictionMetrics/node-meta.json:
cache: false
- nodes/ML11_MultiPack/PredictionMetrics/stress.json:
cache: false
outs:
- nodes/ML11_MultiPack/PredictionMetrics/energy_df.csv
- nodes/ML11_MultiPack/PredictionMetrics/forces_df.csv
- nodes/ML11_MultiPack/PredictionMetrics/plots
- nodes/ML11_MultiPack/PredictionMetrics/stress_deviatoric_df.csv
- nodes/ML11_MultiPack/PredictionMetrics/stress_df.csv
- nodes/ML11_MultiPack/PredictionMetrics/stress_hydrostatic_df.csv
ML11_MultiPack_SmilesToConformers:
cmd: zntrack run ipsuite.nodes.SmilesToConformers --name ML11_MultiPack_SmilesToConformers
metrics:
- nodes/ML11_MultiPack/SmilesToConformers/node-meta.json:
cache: false
outs:
- nodes/ML11_MultiPack/SmilesToConformers/atoms.h5
params:
- ML11_MultiPack_SmilesToConformers
ML11_MultiPack_SmilesToConformers_1:
cmd: zntrack run ipsuite.nodes.SmilesToConformers --name ML11_MultiPack_SmilesToConformers_1
metrics:
- nodes/ML11_MultiPack/SmilesToConformers_1/node-meta.json:
cache: false
outs:
- nodes/ML11_MultiPack/SmilesToConformers_1/atoms.h5
params:
- ML11_MultiPack_SmilesToConformers_1
ML12_ASEGeoOpt:
cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name ML12_ASEGeoOpt
deps:
- nodes/ML11_MultiPack/MLModel/apax_model
- nodes/ML11_MultiPack/MLModel/log.csv
- nodes/ML11_MultiPack/MLModel/metrics.json
- nodes/ML11_MultiPack/MLModel/node-meta.json
- nodes/ML11_MultiPack/MLModel/train.log
- nodes/ML11_MultiPack/MLModel/train_atoms.extxyz
- nodes/ML11_MultiPack/MLModel/val_atoms.extxyz
- nodes/ML12/ASEMD/metrics_dict.csv
- nodes/ML12/ASEMD/model
- nodes/ML12/ASEMD/node-meta.json
- nodes/ML12/ASEMD/steps_before_stopping.json
- nodes/ML12/ASEMD/trajectory.h5
metrics:
- nodes/ML12/ASEGeoOpt/node-meta.json: