ThreebSettings

pydantic model autoplex.settings.ThreebSettings

Model describing threebody hyperparameters for the GAP fits.

field distance_Nb_order: int = 3 (alias 'distance_Nb order')

Distance_Nb order for three-body

field f0: float = 0.0

F0 value for three-body

field add_species: str = 'T'

Whether to add species information

field cutoff: float | int = 3.25

Radial cutoff distance

field n_sparse: int = 100

Number of sparse points

field covariance_type: str = 'ard_se'

Covariance type for three-body

field delta: float = 2.0

Delta value for three-body

field theta_uniform: float = 1.0

Width of the uniform distribution for theta

field sparse_method: str = 'uniform'

Sparse method for three-body

field compact_clusters: str = 'T'

Whether to compact clusters