ACE

class mlptrain.potentials.ace.ace.ACE(name: str, system: System)

Bases: MLPotential

property ase_calculator: ASECalculator

ASE calculator for this potential

property requires_atomic_energies: bool

Does this potential need E_0s for each atom to be specified

property requires_non_zero_box_size: bool

ACE cannot use a zero size box