core.models.gemnet.layers.radial_basis

core.models.gemnet.layers.radial_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#

PolynomialEnvelope

Polynomial envelope function that ensures a smooth cutoff.

ExponentialEnvelope

Exponential envelope function that ensures a smooth cutoff,

SphericalBesselBasis

1D spherical Bessel basis

BernsteinBasis

Bernstein polynomial basis,

RadialBasis

Module Contents#

class core.models.gemnet.layers.radial_basis.PolynomialEnvelope(exponent: int)#

Bases: torch.nn.Module

Polynomial envelope function that ensures a smooth cutoff.

Parameters:

exponent (int) – Exponent of the envelope function.

p: float#
a: float#
b: float#
c: float#
forward(d_scaled: torch.Tensor) → torch.Tensor#
class core.models.gemnet.layers.radial_basis.ExponentialEnvelope#

Bases: torch.nn.Module

Exponential envelope function that ensures a smooth cutoff, as proposed in Unke, Chmiela, Gastegger, Schütt, Sauceda, Müller 2021. SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects

forward(d_scaled: torch.Tensor) → torch.Tensor#
class core.models.gemnet.layers.radial_basis.SphericalBesselBasis(num_radial: int, cutoff: float)#

Bases: torch.nn.Module

1D spherical Bessel basis

Parameters:

  • num_radial (int) – Controls maximum frequency.

  • cutoff (float) – Cutoff distance in Angstrom.

norm_const#
frequencies#
forward(d_scaled: torch.Tensor) → torch.Tensor#
class core.models.gemnet.layers.radial_basis.BernsteinBasis(num_radial: int, pregamma_initial: float = 0.45264)#

Bases: torch.nn.Module

Bernstein polynomial basis, as proposed in Unke, Chmiela, Gastegger, Schütt, Sauceda, Müller 2021. SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects

Parameters:

  • num_radial (int) – Controls maximum frequency.

  • pregamma_initial (float) – Initial value of exponential coefficient gamma. Default: gamma = 0.5 * a_0**-1 = 0.94486, inverse softplus -> pregamma = log e**gamma - 1 = 0.45264

pregamma#
softplus#
forward(d_scaled: torch.Tensor) → torch.Tensor#
class core.models.gemnet.layers.radial_basis.RadialBasis(num_radial: int, cutoff: float, rbf: dict[str, str] | None = None, envelope: dict[str, str | int] | None = None)#

Bases: torch.nn.Module

Parameters:

  • num_radial (int) – Controls maximum frequency.

  • cutoff (float) – Cutoff distance in Angstrom.

  • rbf (dict = {"name": "gaussian"}) – Basis function and its hyperparameters.

  • envelope (dict = {"name": "polynomial", "exponent": 5}) – Envelope function and its hyperparameters.

inv_cutoff#
envelope: PolynomialEnvelope | ExponentialEnvelope#
forward(d)#