nequip.nn

class nequip.nn.pair_potential.ZBL(type_names: List[str], chemical_species: List[str], units: str, irreps_in=None)

ZBL pair potential energy term.

Parameters:

• type_names (List[str]) – list of type names known by the model, [atom1, atom2, atom3]

• chemical_species (List[str]) – list of chemical symbols, e.g. [C, H, O]

• units (str) – LAMMPS units that the data is in; metal and real are presently supported – raise a GitHub issue if more is desired