| { | |
| "@class": "Potential", | |
| "@module": "matgl.apps._pes_pyg", | |
| "@model_version": 3, | |
| "metadata": { | |
| "dataset": "MatPES-r2SCAN-2025.2" | |
| }, | |
| "kwargs": { | |
| "model": { | |
| "@class": "TensorNet", | |
| "@module": "matgl.models._tensornet_pyg", | |
| "@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(3.1563)", | |
| "element_refs": "tensor([ -1.1226, -0.3264, -0.7757, -0.5551, -1.1720, -2.3715, -4.4272,\n -3.2208, -2.2467, -1.8759, -2.4792, -2.4601, -3.1361, -4.1042,\n -5.5835, -5.1176, -4.8081, -4.8155, -5.1620, -4.9644, -7.3758,\n -7.8935, -9.3993, -11.5861, -11.6215, -9.7512, -8.0696, -7.3389,\n -6.9637, -7.4430, -8.6153, -10.0014, -11.8352, -11.7871, -11.9432,\n -12.5313, -13.1690, -13.3079, -16.1772, -16.6864, -17.6851, -20.4363,\n -19.6789, -18.3052, -18.3000, -18.7791, -18.4786, -19.0430, -20.1819,\n -21.3641, -23.1477, -23.1499, -23.3107, -23.8042, -24.3370, -25.7295,\n -25.7773, -26.7084, -28.0313, -30.1213, -31.8333, -34.2069, -37.5057,\n -37.0964, -35.3633, -35.1880, -34.4916, -33.4559, -32.8742, -33.5067,\n -33.7524, -38.7215, -40.4544, -43.4215, -45.0100, -44.9550, -45.2173,\n -45.7835, -47.1755, -48.9105, -51.0973, -53.3368, -56.1998, -65.0857,\n -67.2282, -70.1083, -74.3543, -78.2411, -82.9346], 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 | |
| } | |
| } |