ASE Calculator of Sparse GP

class flare.bffs.sgp.calculator.SGP_Calculator(sgp_model, use_mapping=False)

calculate(atoms=None, properties=None, system_changes=['positions', 'numbers', 'cell', 'pbc', 'initial_charges', 'initial_magmoms'])

Calculate properties including: energy, local energies, forces,

stress, uncertainties.

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

Properties calculator can handle (energy, forces, …)