mxtaltools.mlip_interfaces.mace_utils

class mxtaltools.mlip_interfaces.mace_utils.SPMaceCalculator(device)

Bases: object

lattice_energy_calculation(cell_pos: ndarray, cell_z: ndarray, mol_pos: ndarray, mol_z: ndarray, cell_lengths: ndarray, cell_angles: ndarray, mols_per_cell: int)