| default_dtype: float64 | |
| dataset_file_name: ../testset.xyz | |
| n_train: 0 | |
| n_val: 500 | |
| root: ./results/ | |
| run_name: adsorption | |
| model_builders: | |
| - SimpleIrrepsConfig | |
| - EnergyModel | |
| - PerSpeciesRescale | |
| - StressForceOutput | |
| - RescaleEnergyEtc | |
| num_basis: 8 | |
| r_max: 5.0 | |
| l_max: 1 | |
| num_layers: 4 | |
| parity: false | |
| num_features: 64 | |
| dataset: ase | |
| dataset_key_mapping: | |
| force: forces | |
| ase_args: | |
| format: extxyz | |
| chemical_symbols: | |
| - H | |
| - C | |
| - N | |
| - Zn | |
| - O | |
| metrics_components: | |
| - - forces | |
| - mae | |
| - PerSpecies: False | |
| report_per_component: False | |
| - - total_energy | |
| - mae | |
| - PerAtom: False | |
| - - forces | |
| - rmse | |
| - PerSpecies: False | |
| report_per_component: False | |
| - - total_energy | |
| - rmse | |
| - PerAtom: False | |
| - - total_energy | |
| - mae | |
| - PerAtom: True | |
| - - total_energy | |
| - rmse | |
| - PerAtom: True |