| { | |
| "@class": "Potential", | |
| "@module": "matgl.apps._pes_pyg", | |
| "@model_version": 3, | |
| "metadata": null, | |
| "kwargs": { | |
| "model": { | |
| "@class": "CHGNet", | |
| "@module": "matgl.models._chgnet_pyg", | |
| "@model_version": 1, | |
| "init_args": { | |
| "element_types": [ | |
| "H", | |
| "He", | |
| "Li", | |
| "Be", | |
| "B", | |
| "C", | |
| "N", | |
| "O", | |
| "F", | |
| "Ne", | |
| "Na", | |
| "Mg", | |
| "Al", | |
| "Si", | |
| "P", | |
| "S", | |
| "Cl", | |
| "Ar", | |
| "K", | |
| "Ca", | |
| "Sc", | |
| "Ti", | |
| "V", | |
| "Cr", | |
| "Mn", | |
| "Fe", | |
| "Co", | |
| "Ni", | |
| "Cu", | |
| "Zn", | |
| "Ga", | |
| "Ge", | |
| "As", | |
| "Se", | |
| "Br", | |
| "Kr", | |
| "Rb", | |
| "Sr", | |
| "Y", | |
| "Zr", | |
| "Nb", | |
| "Mo", | |
| "Tc", | |
| "Ru", | |
| "Rh", | |
| "Pd", | |
| "Ag", | |
| "Cd", | |
| "In", | |
| "Sn", | |
| "Sb", | |
| "Te", | |
| "I", | |
| "Xe", | |
| "Cs", | |
| "Ba", | |
| "La", | |
| "Ce", | |
| "Pr", | |
| "Nd", | |
| "Pm", | |
| "Sm", | |
| "Eu", | |
| "Gd", | |
| "Tb", | |
| "Dy", | |
| "Ho", | |
| "Er", | |
| "Tm", | |
| "Yb", | |
| "Lu", | |
| "Hf", | |
| "Ta", | |
| "W", | |
| "Re", | |
| "Os", | |
| "Ir", | |
| "Pt", | |
| "Au", | |
| "Hg", | |
| "Tl", | |
| "Pb", | |
| "Bi", | |
| "Ac", | |
| "Th", | |
| "Pa", | |
| "U", | |
| "Np", | |
| "Pu" | |
| ], | |
| "dim_state_feats": null, | |
| "non_linear_bond_embedding": false, | |
| "non_linear_angle_embedding": false, | |
| "cutoff": 6.0, | |
| "threebody_cutoff": 3.0, | |
| "cutoff_exponent": 5, | |
| "max_f": 32, | |
| "learn_basis": false, | |
| "num_blocks": 5, | |
| "shared_bond_weights": "both", | |
| "final_mlp_type": "mlp", | |
| "final_hidden_dims": [ | |
| 128, | |
| 128 | |
| ], | |
| "final_dropout": 0.0, | |
| "pooling_operation": "sum", | |
| "readout_field": "atom_feat", | |
| "activation_type": "swish", | |
| "is_intensive": false, | |
| "num_targets": 1, | |
| "num_site_targets": 1, | |
| "task_type": "regression", | |
| "angle_update_hidden_dims": [], | |
| "atom_conv_hidden_dims": [ | |
| 128 | |
| ], | |
| "bond_conv_hidden_dims": [ | |
| 128 | |
| ], | |
| "bond_update_hidden_dims": [ | |
| 128 | |
| ], | |
| "conv_dropout": 0.0, | |
| "dim_angle_embedding": 128, | |
| "dim_atom_embedding": 128, | |
| "dim_bond_embedding": 128, | |
| "dim_state_embedding": null, | |
| "layer_bond_weights": null, | |
| "max_n": 63, | |
| "normalization": "layer", | |
| "normalize_hidden": false | |
| } | |
| }, | |
| "data_mean": "tensor(0.)", | |
| "data_std": "tensor(3.2515)", | |
| "element_refs": "tensor([ -3.6867, -1.9978, -3.7186, -3.3643, -6.6234, -8.4499, -5.5657,\n -6.9965, -4.9662, -0.0187, -1.5531, -1.6896, -4.4992, -6.0153,\n -6.3834, -4.9390, -2.6428, -0.0427, -1.7198, -5.0344, -7.1726,\n -9.6275, -9.8038, -9.5224, -9.3022, -7.7307, -6.3933, -4.3683,\n -3.1376, -0.9442, -3.3615, -4.5886, -4.4786, -4.1130, -2.3407,\n 7.9289, -1.5689, -3.9607, -8.6393, -9.3327, -10.5867, -10.7636,\n -8.6914, -8.1344, -6.6219, -4.7359, -1.0682, -0.7805, -2.6786,\n -3.9057, -3.9473, -3.1972, -1.8243, 11.1554, -1.7597, -5.2027,\n -7.8053, -7.3150, -7.9745, -8.8961, -7.8314, -11.5431, -13.3298,\n -15.1617, -11.3405, -10.4704, -8.9142, -8.1105, -6.9612, -4.9349,\n -6.2312, -10.3309, -12.0231, -12.5809, -10.7719, -9.5070, -7.7026,\n -5.5023, -2.7198, 0.8658, -1.7361, -3.2330, -3.5141, -3.2480,\n -8.0818, -8.3339, -11.9343, -11.9106, -13.3325])", | |
| "calc_forces": true, | |
| "calc_stresses": true, | |
| "calc_hessian": false, | |
| "calc_magmom": true, | |
| "calc_charge": false, | |
| "calc_repuls": false, | |
| "zbl_trainable": false, | |
| "debug_mode": false | |
| } | |
| } |