mxtaltools.models.modules.basis_functions

class mxtaltools.models.modules.basis_functions.BesselBasisLayer(num_radial: int, cutoff: float = 5.0, envelope_exponent: int = 5)

Bases: Module

forward(dist: Tensor) → Tensor

reset_parameters()

class mxtaltools.models.modules.basis_functions.Envelope(exponent: float)

Bases: Module

forward(x: Tensor) → Tensor

class mxtaltools.models.modules.basis_functions.GaussianEmbedding(start: float = 0.0, stop: float = 5.0, num_gaussians: int = 50)

Bases: Module

forward(dist: Tensor) → Tensor