amptorch.descriptor.GMP

amptorch.descriptor.GMP

class amptorch.descriptor.GMP.GMP(MCSHs, elements)[source]

Bases: BaseDescriptor

Fingerprinting calculation for GMP without normalization over orders. Should be used with care.

Args: MCSHs [dict] : a dictionary containing the parameters for MCSH definition.

elements [dict] : a dictionary of string of chemical elements in the system.

calculate_fingerprints(atoms, element, calc_derivatives, log)[source]
get_descriptor_setup_hash()[source]
prepare_descriptor_parameters()[source]
save_descriptor_setup(filename)[source]