amptorch.descriptor.Gaussian

class amptorch.descriptor.Gaussian.Gaussian(Gs, elements, cutoff_func='cosine', gamma=None)[source]

Fingerprinting calculation for Symmetry Functions.

Args: Gs [dict] : a dictionary containing the definition of G2 and G4 parameters.

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

cutoff_func [str] : defines the form of f_c. Default to “cosine”.

gamma [float] : parameter for polynomial cutoff function. Default to None as the default cutoff function is cosine.

calculate_fingerprints(atoms, element, calc_derivatives, log)[source]: Interfacing with cffi to compute the fingerprints.

prepare_descriptor_parameters()[source]: A helper function to prepare the parameters as input to cffi.