| { | |
| "@class": "Potential", | |
| "@module": "matgl.apps.pes", | |
| "@model_version": 3, | |
| "metadata": { | |
| "dataset": "MatPES-PBE-2025.2" | |
| }, | |
| "kwargs": { | |
| "model": { | |
| "@class": "TensorNet", | |
| "@module": "matgl.models", | |
| "@model_version": 2, | |
| "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" | |
| ], | |
| "units": 128, | |
| "ntypes_state": null, | |
| "dim_state_embedding": 0, | |
| "dim_state_feats": null, | |
| "include_state": false, | |
| "nblocks": 2, | |
| "num_rbf": 32, | |
| "max_n": 3, | |
| "max_l": 3, | |
| "rbf_type": "SphericalBessel", | |
| "use_smooth": true, | |
| "activation_type": "swish", | |
| "cutoff": 5.0, | |
| "equivariance_invariance_group": "O(3)", | |
| "dtype": "torch.float32", | |
| "width": 0.5, | |
| "readout_type": "weighted_atom", | |
| "task_type": "regression", | |
| "field": "node_feat", | |
| "is_intensive": false, | |
| "ntargets": 1, | |
| "use_warp": false, | |
| "niters_set2set": 3, | |
| "nlayers_set2set": 3 | |
| } | |
| }, | |
| "data_mean": "tensor(0.)", | |
| "data_std": "tensor(3.4596)", | |
| "element_refs": "tensor([-1.1172e+00, -4.5595e-04, -2.9735e-01, -4.2624e-02, -2.9117e-01,\n -1.2628e+00, -3.1256e+00, -1.5469e+00, -4.3795e-01, -1.2160e-02,\n -2.2858e-01, -9.9463e-03, -2.1673e-01, -8.2583e-01, -1.8872e+00,\n -8.9092e-01, -2.5829e-01, -2.3532e-02, -1.7827e-01, -2.5962e-02,\n -2.1297e+00, -2.4053e+00, -3.6123e+00, -5.4462e+00, -5.1459e+00,\n -3.3058e+00, -1.6661e+00, -2.8412e-01, -2.3746e-01, -1.0984e-02,\n -1.9854e-01, -7.7925e-01, -1.7014e+00, -7.8346e-01, -2.2688e-01,\n -2.2654e-02, -1.6194e-01, -2.8231e-02, -2.2568e+00, -2.2374e+00,\n -2.5348e+00, -4.6021e+00, -3.4029e+00, -1.6888e+00, -1.4402e+00,\n -1.4752e+00, -1.9841e-01, -1.3748e-02, -1.9672e-01, -6.7963e-01,\n -1.4302e+00, -6.5731e-01, -1.8858e-01, -1.0203e-02, -1.3453e-01,\n -1.3598e+00, -6.2794e-01, -1.4364e+00, -2.1271e+00, -3.6390e+00,\n -5.0886e+00, -6.9970e+00, -9.4861e+00, -8.1154e+00, -6.4569e+00,\n -5.5164e+00, -4.3011e+00, -3.0388e+00, -2.1051e+00, -1.8404e+00,\n -2.5256e-01, -3.4929e+00, -3.5659e+00, -4.5710e+00, -4.6344e+00,\n -2.8828e+00, -1.4279e+00, -5.0244e-01, -1.8479e-01, -1.0521e-02,\n -1.7940e-01, -6.3070e-01, -1.3246e+00, -2.4210e-01, -1.0442e+00,\n -2.0324e+00, -4.6443e+00, -7.3027e+00, -1.0392e+01],\n dtype=torch.float64)", | |
| "calc_forces": true, | |
| "calc_stresses": true, | |
| "calc_hessian": false, | |
| "calc_magmom": false, | |
| "calc_charge": false, | |
| "calc_repuls": false, | |
| "zbl_trainable": false, | |
| "debug_mode": false | |
| } | |
| } |