core.models.gemnet.layers.spherical_basis

core.models.gemnet.layers.spherical_basis#

Copyright (c) Meta, Inc. and its affiliates.

This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Classes#

CircularBasisLayer

2D Fourier Bessel Basis

Module Contents#

class core.models.gemnet.layers.spherical_basis.CircularBasisLayer(num_spherical: int, radial_basis: core.models.gemnet.layers.radial_basis.RadialBasis, cbf, efficient: bool = False)#

Bases: torch.nn.Module

2D Fourier Bessel Basis

Parameters:

  • num_spherical (int) – Controls maximum frequency.

  • radial_basis (RadialBasis) – Radial basis functions

  • cbf (dict) – Name and hyperparameters of the cosine basis function

  • efficient (bool) – Whether to use the “efficient” summation order

radial_basis#
efficient#
forward(D_ca, cosφ_cab, id3_ca)#