mbeCalculator

class mbgdml.interfaces.ase.mbeCalculator(mbe_pred, parameters=None, e_conv=1.0, f_conv=1.0, atoms=None, **kwargs)

ASE calculator for a many-body expansion predictor.

Parameters:

• mbe_pred (mbgdml.mbe.mbePredict) – Initialized many-body expansion predictor.

• parameters (dict, optional) – System and calculation properties.

• e_conv (float, default: 1.0) – Model energy conversion factor to eV (required by ASE).

• f_conv (float, default: 1.0) – Model forces conversion factor to eV/A (required by ASE).

calculate(atoms=None, *args, **kwargs)

Predicts all available properties using the MBE predictor.

implemented_properties: List[str] = ['energy', 'forces', 'stress']

Properties calculator can handle (energy, forces, …)