| { | |
| "@class": "Potential", | |
| "@module": "matgl.apps.pes", | |
| "@model_version": 3, | |
| "metadata": { | |
| "dataset": "MatQ" | |
| }, | |
| "kwargs": { | |
| "model": { | |
| "@class": "QET", | |
| "@module": "matgl.models", | |
| "@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" | |
| ], | |
| "units": 64, | |
| "ntypes_state": null, | |
| "dim_state_embedding": 0, | |
| "dim_state_feats": null, | |
| "include_state": false, | |
| "nblocks": 3, | |
| "num_rbf": 32, | |
| "max_n": 9, | |
| "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", | |
| "niters_set2set": 3, | |
| "nlayers_set2set": 3, | |
| "field": "node_feat", | |
| "is_intensive": false, | |
| "ntargets": 1, | |
| "is_sigma_train": false, | |
| "is_hardness_envs": true, | |
| "include_magmom": false, | |
| "return_features": false | |
| } | |
| }, | |
| "data_mean": "tensor(0.)", | |
| "data_std": "tensor(1.6909)", | |
| "element_refs": "tensor([-3.5281e+00, -8.7808e-11, -1.9537e+00, -2.9913e+00, -6.0278e+00,\n -7.4050e+00, -7.7867e+00, -6.8388e+00, -4.6101e+00, -1.6128e-10,\n -1.0529e+00, -1.3377e+00, -3.7258e+00, -5.2365e+00, -5.2901e+00,\n -5.1271e+00, -2.8906e+00, -2.5143e-10, -7.7694e-01, -2.2972e+00,\n -6.4618e+00, -7.8848e+00, -8.4645e+00, -8.1836e+00, -8.1447e+00,\n -7.4940e+00, -6.4755e+00, -5.2968e+00, -3.1625e+00, -8.3700e-01,\n -2.9360e+00, -4.4327e+00, -4.6906e+00, -4.2722e+00, -2.3356e+00,\n 5.3632e+00, -9.0118e-01, -1.9868e+00, -6.6585e+00, -8.5336e+00,\n -9.2253e+00, -9.5702e+00, -8.9996e+00, -8.3030e+00, -7.0351e+00,\n -5.2814e+00, -2.1045e+00, -3.8729e-01, -2.3067e+00, -3.8149e+00,\n -4.0640e+00, -3.5171e+00, -1.7413e+00, 6.8076e+00, -1.0198e+00,\n -2.3815e+00, -5.5347e+00, -6.8453e+00, -5.3180e+00, -5.4453e+00,\n -5.3153e+00, -5.4808e+00, -1.2583e+01, -1.3186e+01, -5.0442e+00,\n -5.2770e+00, -5.3792e+00, -5.2804e+00, -5.0316e+00, -5.3479e+00,\n -5.1000e+00, -9.6677e+00, -1.0618e+01, -1.0603e+01, -1.0458e+01,\n -9.4550e+00, -8.2867e+00, -6.0862e+00, -3.2633e+00, 2.3314e-01,\n -1.8712e+00, -3.1449e+00, -3.5810e+00, -5.0483e+00, -8.2002e+00,\n -1.0433e+01, -1.1942e+01, -1.3211e+01, -1.4421e+01])", | |
| "calc_forces": true, | |
| "calc_stresses": true, | |
| "calc_hessian": false, | |
| "calc_magmom": false, | |
| "calc_charge": true, | |
| "calc_repuls": false, | |
| "zbl_trainable": false, | |
| "debug_mode": false | |
| } | |
| } |