| dataset_name: ?? |
| elem_refs: ?? |
| normalizer_rmsd: ?? |
|
|
| train_dataset: |
| splits: |
| train: |
| src: ?? |
| format: ase_db |
| transforms: |
| common_transform: |
| dataset_name: ${data.dataset_name} |
| stress_reshape_transform: |
| dataset_name: ${data.dataset_name} |
|
|
| val_dataset: |
| splits: |
| val: |
| src: ?? |
| format: ase_db |
| transforms: |
| common_transform: |
| dataset_name: ${data.dataset_name} |
| stress_reshape_transform: |
| dataset_name: ${data.dataset_name} |
|
|
| regress_stress: False |
| pass_through_head_outputs: True |
|
|
| heads: |
| efs: |
| module: onescience.modules.head.uma_head.MLP_EFS_Head |
|
|
| tasks_list: |
| - _target_: onescience.utils.uma.units.mlip_unit.mlip_unit.Task |
| name: energy |
| level: system |
| property: energy |
| loss_fn: |
| _target_: onescience.modules.loss.uma_loss.DDPMTLoss |
| loss_fn: |
| _target_: onescience.modules.loss.uma_loss.PerAtomMAELoss |
| coefficient: 20 |
| out_spec: |
| dim: [1] |
| dtype: float32 |
| normalizer: |
| _target_: onescience.utils.uma.normalization.normalizer.Normalizer |
| mean: 0.0 |
| rmsd: ${data.normalizer_rmsd} |
| element_references: |
| _target_: onescience.utils.uma.normalization.element_references.ElementReferences |
| element_references: |
| _target_: torch.DoubleTensor |
| _args_: |
| - ${data.elem_refs} |
| datasets: |
| - ${data.dataset_name} |
| metrics: |
| - mae |
| - per_atom_mae |
| - _target_: onescience.utils.uma.units.mlip_unit.mlip_unit.Task |
| name: forces |
| level: atom |
| property: forces |
| train_on_free_atoms: True |
| eval_on_free_atoms: True |
| loss_fn: |
| _target_: onescience.modules.loss.uma_loss.DDPMTLoss |
| loss_fn: |
| _target_: onescience.modules.loss.uma_loss.L2NormLoss |
| reduction: mean |
| coefficient: 2 |
| out_spec: |
| dim: [3] |
| dtype: float32 |
| normalizer: |
| _target_: onescience.utils.uma.normalization.normalizer.Normalizer |
| mean: 0.0 |
| rmsd: ${data.normalizer_rmsd} |
| datasets: |
| - ${data.dataset_name} |
| metrics: |
| - mae |
| - cosine_similarity |
| - magnitude_error |
