amptorch.descriptor.GMPOrderNorm

amptorch.descriptor.GMPOrderNorm

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

Bases: BaseDescriptor

Fingerprinting calculation for GMP with normalization over orders.

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]

default_cutoff(threshold=1e-08)[source]

get_descriptor_setup_hash()[source]

load_pseudo_densities(elements)[source]

prepare_descriptor_parameters()[source]

save_descriptor_setup(filename)[source]