| default_dtype: float64 | |
| dataset_file_name: ../trainset.xyz | |
| n_train: 1500 | |
| n_val: 500 | |
| batch_size: 32 | |
| max_epochs: 500 | |
| train_val_split: sequential | |
| root: ./results/ | |
| run_name: adsorption | |
| seed: 123 | |
| dataset_seed: 456 | |
| append: true | |
| model_builders: | |
| - allegro.model.Allegro | |
| - PerSpeciesRescale | |
| - StressForceOutput | |
| - RescaleEnergyEtc | |
| r_max: 5.0 | |
| l_max: 2 | |
| parity: o3_full # allowed: o3_full, o3_restricted, so3 | |
| num_layers: 2 | |
| env_embed_multiplicity: 16 | |
| two_body_latent_mlp_latent_dimensions: [128, 256, 512] | |
| two_body_latent_mlp_nonlinearity: silu | |
| latent_mlp_latent_dimensions: [512, 512] | |
| latent_mlp_nonlinearity: silu | |
| latent_resnet: true | |
| env_embed_mlp_latent_dimensions: [] | |
| env_embed_mlp_nonlinearity: null | |
| edge_eng_mlp_latent_dimensions: [128] | |
| edge_eng_mlp_nonlinearity: null | |
| dataset: ase | |
| dataset_key_mapping: | |
| force: forces | |
| ase_args: | |
| format: extxyz | |
| chemical_symbols: | |
| - H | |
| - C | |
| - N | |
| - Zn | |
| - O | |
| wandb: false | |
| learning_rate: 0.005 | |
| loss_coeffs: | |
| forces: | |
| - 20 | |
| total_energy: | |
| - 1 | |
| 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 | |
| optimizer_name: Adam |