| { |
| "@class": "Potential", |
| "@module": "matgl.apps.pes", |
| "@model_version": 3, |
| "metadata": null, |
| "kwargs": { |
| "model": { |
| "@class": "SO3Net", |
| "@module": "matgl.models._so3net", |
| "@model_version": 0, |
| "init_args": { |
| "element_types": [ |
| "H", |
| "C", |
| "N", |
| "O" |
| ], |
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| "dim_state_embedding": 0, |
| "ntypes_state": null, |
| "dim_state_feats": null, |
| "nblocks": 3, |
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| "cutoff": 5.0, |
| "rbf_learnable": false, |
| "target_property": "atomwise", |
| "task_type": "regression", |
| "readout_type": "weighted_atom", |
| "niters_set2set": 3, |
| "nlayers_set2set": 3, |
| "nlayers_readout": 2, |
| "is_intensive": false, |
| "include_state": false, |
| "use_vector_representation": false, |
| "correct_charges": false, |
| "predict_dipole_magnitude": false, |
| "activation_type": "swish", |
| "ntargets": 1, |
| "return_vector_representation": false, |
| "dim_node_embedding": 64, |
| "lmax": 2 |
| } |
| }, |
| "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 |
| } |
| } |
|
|
