GAPGeneralSettings

pydantic model autoplex.settings.GAPGeneralSettings

Model describing general hyperparameters for the GAP fits.

field at_file: str = 'train.extxyz'

Name of the training file

field default_sigma: str = '{0.0001 0.05 0.05 0}'

Default sigma values

field energy_parameter_name: str = 'REF_energy'

Name of the energy parameter

field force_parameter_name: str = 'REF_forces'

Name of the force parameter

field virial_parameter_name: str = 'REF_virial'

Name of the virial parameter

field sparse_jitter: float = 1e-08

Sparse jitter

field do_copy_at_file: str = 'F'

Copy the training file to

field openmp_chunk_size: int = 10000

OpenMP chunk size

field gp_file: str = 'gap_file.xml'

Name of the GAP file

field e0_offset: float = 0.0

E0 offset

field two_body: bool = False

Whether to include two-body terms

field three_body: bool = False

Whether to include three-body terms

field soap: bool = True

Whether to include SOAP terms