SoapParas

pydantic model autoplex.settings.SoapParas

A model describing the SOAP parameters.

field l_max: int = 12

Maximum degree of spherical harmonics

field n_max: int = 12

Maximum number of radial basis functions

field atom_sigma: float = 0.0875

idth of Gaussian smearing

field cutoff: float = 10.5

Radial cutoff distance

field cutoff_transition_width: float = 1.0

Width of the transition region for the cutoff

field zeta: float = 4.0

Exponent for dot-product SOAP kernel

field average: bool = True

Whether to average the SOAP vectors

field species: bool = True

Whether to consider species information