TwobSettings

pydantic model autoplex.settings.TwobSettings

Model describing two body hyperparameters for the GAP fits.

field distance_Nb_order: int = 2 (alias 'distance_Nb order')

Distance_Nb order for two-body

field f0: float = 0.0

F0 value for two-body

field add_species: str = 'T'

Whether to add species information

field cutoff: float | int = 5.0

Radial cutoff distance

field n_sparse: int = 15

Number of sparse points

field covariance_type: str = 'ard_se'

Covariance type for two-body

field delta: float = 2.0

Delta value for two-body

field theta_uniform: float = 0.5

Width of the uniform distribution for theta

field sparse_method: str = 'uniform'

Sparse method for two-body

field compact_clusters: str = 'T'

Whether to compact clusters