| { | |
| "config_schema_version": 1, | |
| "family_name": "aimnet2-rxn", | |
| "ensemble_size": 4, | |
| "member_names": [ | |
| "aimnet2_rxn_0", | |
| "aimnet2_rxn_1", | |
| "aimnet2_rxn_2", | |
| "aimnet2_rxn_3" | |
| ], | |
| "cutoff": 5.0, | |
| "needs_coulomb": true, | |
| "needs_dispersion": false, | |
| "coulomb_mode": "sr_embedded", | |
| "implemented_species": [ | |
| 1, | |
| 6, | |
| 7, | |
| 8 | |
| ], | |
| "library_name": "aimnet", | |
| "tags": [ | |
| "chemistry", | |
| "molecular-dynamics", | |
| "force-field", | |
| "aimnet2" | |
| ], | |
| "model_yaml": "class: aimnet.models.AIMNet2\nkwargs:\n nfeature: 16\n d2features: true\n ncomb_v: 12\n hidden:\n - - 512\n - 380\n - - 512\n - 380\n - - 512\n - 380\n - 380\n aim_size: 256\n num_charge_channels: 1\n aev:\n rc_s: 5.0\n nshifts_s: 16\n outputs:\n energy_mlp:\n class: aimnet.modules.Output\n kwargs:\n n_in: 256\n n_out: 1\n key_in: aim\n key_out: energy\n mlp:\n activation_fn: torch.nn.GELU\n last_linear: true\n hidden:\n - 128\n - 128\n atomic_shift:\n class: aimnet.modules.AtomicShift\n kwargs:\n key_in: energy\n key_out: energy\n atomic_sum:\n class: aimnet.modules.AtomicSum\n kwargs:\n key_in: energy\n key_out: energy\n dipole:\n class: aimnet.modules.Dipole\n kwargs:\n key_in: charges\n key_out: dipole\n quadrupole:\n class: aimnet.modules.Quadrupole\n kwargs:\n key_in: charges\n key_out: quadrupole\n srcoulomb:\n class: aimnet.modules.SRCoulomb\n kwargs:\n rc: 4.599999904632568\n key_in: charges\n key_out: energy\n envelope: exp\n", | |
| "format_version": 2, | |
| "d3_params": null, | |
| "coulomb_sr_rc": 4.599999904632568, | |
| "coulomb_sr_envelope": "exp", | |
| "has_embedded_lr": true, | |
| "family": "rxn", | |
| "supports_charged_systems": false | |
| } | |