| { | |
| "@class": "Potential", | |
| "@module": "matgl.apps.pes", | |
| "@model_version": 3, | |
| "metadata": { | |
| "dataset": "r2scan", | |
| "backend": "PYG" | |
| }, | |
| "kwargs": { | |
| "model": { | |
| "@class": "M3GNet", | |
| "@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" | |
| ], | |
| "dim_node_embedding": 64, | |
| "dim_edge_embedding": 64, | |
| "dim_state_embedding": 0, | |
| "ntypes_state": null, | |
| "dim_state_feats": 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, | |
| "units": 64, | |
| "ntargets": 1, | |
| "use_smooth": false, | |
| "use_phi": false, | |
| "niters_set2set": 3, | |
| "nlayers_set2set": 3, | |
| "field": "node_feat", | |
| "include_state": false, | |
| "activation_type": "swish", | |
| "dropout": null | |
| } | |
| }, | |
| "data_mean": 0.0, | |
| "data_std": 1.704247236251831, | |
| "element_refs": "[ -1.122561 -0.32636788 -0.77574867 -0.5550596 -1.1719562\n -2.3715327 -4.4272256 -3.220797 -2.2466795 -1.8758706\n -2.479163 -2.4600985 -3.136107 -4.104173 -5.5835047\n -5.1175885 -4.8080845 -4.8154817 -5.1619835 -4.9643736\n -7.3758383 -7.8934813 -9.399335 -11.586129 -11.621531\n -9.751238 -8.069623 -7.33886 -6.9637227 -7.4429703\n -8.615311 -10.0013895 -11.835241 -11.787121 -11.943188\n -12.531252 -13.168978 -13.307922 -16.17722 -16.686445\n -17.68513 -20.436321 -19.678934 -18.305193 -18.300009\n -18.779137 -18.478647 -19.04303 -20.181932 -21.364101\n -23.147707 -23.149889 -23.310696 -23.804207 -24.337032\n -25.72952 -25.777267 -26.708364 -28.031284 -30.121346\n -31.833288 -34.206905 -37.50571 -37.09642 -35.363342\n -35.18799 -34.49156 -33.455944 -32.874195 -33.50674\n -33.752407 -38.721516 -40.454357 -43.421467 -45.010036\n -44.95498 -45.217335 -45.783497 -47.1755 -48.910515\n -51.097305 -53.336815 -56.19985 -65.085655 -67.22815\n -70.10834 -74.35432 -78.24114 -82.93461 ]", | |
| "calc_forces": true, | |
| "calc_stresses": true, | |
| "calc_hessian": false, | |
| "calc_magmom": false, | |
| "calc_charge": false, | |
| "calc_repuls": false, | |
| "zbl_trainable": false, | |
| "debug_mode": false | |
| } | |
| } |