Module aev_params 

ANI-2x symmetry function parameter tables.

Defines the radial (η, Rs) and angular (η, Rs, ζ, θs) parameters that characterize the Behler-Parrinello atomic environment vectors.

Structs

AevParams

AEV hyperparameters.

Constants

ANI_ELEMENTS

Supported chemical elements for ANI potentials.

N_SPECIES

Number of supported element types.

Functions

default_ani2x_params

Default ANI-2x-like parameters.

species_index

Map atomic number to species index for AEV computation.