SoapSettings

pydantic model autoplex.settings.SoapSettings

Model describing soap hyperparameters for the GAP fits.

field add_species: str = 'T'

Whether to add species information

field l_max: int = 10

Maximum degree of spherical harmonics

field n_max: int = 12

Maximum number of radial basis functions

field atom_sigma: float = 0.5

Width of Gaussian smearing

field zeta: int = 4

Exponent for dot-product SOAP kernel

field cutoff: float = 5.0

Radial cutoff distance

field cutoff_transition_width: float = 1.0

Width of the transition region for the cutoff

field central_weight: float = 1.0

Weight for central atom

field n_sparse: int = 6000

Number of sparse points

field delta: float = 1.0

Delta value for SOAP

field f0: float = 0.0

F0 value for SOAP

field covariance_type: str = 'dot_product'

Covariance type for SOAP

field sparse_method: str = 'cur_points'

Sparse method for SOAP