| { | |
| "@class": "Potential", | |
| "@module": "matgl.apps.pes", | |
| "@model_version": 3, | |
| "metadata": { | |
| "dataset": "pbe", | |
| "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": 1.9108102321624756, | |
| "element_refs": "[-1.1172323e+00 -4.5595001e-04 -2.9734918e-01 -4.2623531e-02\n -2.9117119e-01 -1.2628180e+00 -3.1255562e+00 -1.5469077e+00\n -4.3794546e-01 -1.2160230e-02 -2.2858275e-01 -9.9462699e-03\n -2.1672837e-01 -8.2583189e-01 -1.8871967e+00 -8.9091718e-01\n -2.5828680e-01 -2.3531500e-02 -1.7827125e-01 -2.5962170e-02\n -2.1296690e+00 -2.4053226e+00 -3.6123278e+00 -5.4462061e+00\n -5.1459265e+00 -3.3058336e+00 -1.6661459e+00 -2.8412402e-01\n -2.3745593e-01 -1.0983510e-02 -1.9854295e-01 -7.7924663e-01\n -1.7013648e+00 -7.8345919e-01 -2.2687513e-01 -2.2653960e-02\n -1.6194043e-01 -2.8231449e-02 -2.2567961e+00 -2.2374291e+00\n -2.5348191e+00 -4.6021328e+00 -3.4028971e+00 -1.6888429e+00\n -1.4401606e+00 -1.4752114e+00 -1.9840574e-01 -1.3747870e-02\n -1.9672488e-01 -6.7963499e-01 -1.4302063e+00 -6.5731227e-01\n -1.8858477e-01 -1.0202840e-02 -1.3452777e-01 -1.3597841e+00\n -6.2794477e-01 -1.4364282e+00 -2.1270690e+00 -3.6389802e+00\n -5.0885992e+00 -6.9970226e+00 -9.4860630e+00 -8.1154003e+00\n -6.4568624e+00 -5.5164018e+00 -4.3011146e+00 -3.0388057e+00\n -2.1051388e+00 -1.8404071e+00 -2.5255978e-01 -3.4929240e+00\n -3.5659313e+00 -4.5710111e+00 -4.6343679e+00 -2.8828082e+00\n -1.4279357e+00 -5.0244445e-01 -1.8479218e-01 -1.0521200e-02\n -1.7939998e-01 -6.3069886e-01 -1.3246238e+00 -2.4210133e-01\n -1.0441915e+00 -2.0323901e+00 -4.6443114e+00 -7.3027349e+00\n -1.0392446e+01]", | |
| "calc_forces": true, | |
| "calc_stresses": true, | |
| "calc_hessian": false, | |
| "calc_magmom": false, | |
| "calc_charge": false, | |
| "calc_repuls": false, | |
| "zbl_trainable": false, | |
| "debug_mode": false | |
| } | |
| } |