| { | |
| "@class": "Potential", | |
| "@module": "matgl.apps.pes", | |
| "@model_version": 3, | |
| "metadata": null, | |
| "kwargs": { | |
| "model": { | |
| "@class": "M3GNet", | |
| "@module": "matgl.models._m3gnet", | |
| "@model_version": 2, | |
| "init_args": { | |
| "element_types": [ | |
| "H", | |
| "C", | |
| "N", | |
| "O" | |
| ], | |
| "dim_state_embedding": 0, | |
| "ntypes_state": null, | |
| "max_n": 3, | |
| "max_l": 3, | |
| "nblocks": 3, | |
| "rbf_type": "SphericalBessel", | |
| "is_intensive": false, | |
| "readout_type": "weighted_atom", | |
| "task_type": "regression", | |
| "cutoff": 5.0, | |
| "threebody_cutoff": 4.0, | |
| "ntargets": 1, | |
| "use_smooth": true, | |
| "use_phi": false, | |
| "niters_set2set": 3, | |
| "nlayers_set2set": 3, | |
| "field": "node_feat", | |
| "activation_type": "swish", | |
| "dim_edge_embedding": 64, | |
| "dim_node_embedding": 64, | |
| "dim_state_feats": null, | |
| "include_state": false, | |
| "units": 64, | |
| "num_rbf": 3 | |
| } | |
| }, | |
| "data_mean": "tensor(0.)", | |
| "data_std": "tensor(3.70301199)", | |
| "element_refs": "tensor([ -16.51807976, -1036.37304688, -1488.65246582, -2046.00830078])", | |
| "calc_forces": true, | |
| "calc_stresses": false, | |
| "calc_hessian": false, | |
| "calc_magmom": false, | |
| "calc_repuls": false, | |
| "zbl_trainable": false, | |
| "debug_mode": false | |
| } | |
| } | |