xnn.transformer.featurizers.radial#
Exponential-normal radial basis (TorchMD-Net / TensorNet / BAMBOO).
The exponential-normal smearing expands an interatomic distance onto a set of
Gaussians placed in exponential distance space rather than linearly, so the
basis is dense at short range (where the physics is stiff) and sparse near the
cutoff. It is the radial basis shared by the graph-transformer potentials
(TorchMD-Net ExpNormalSmearing, TensorNet, and BAMBOO’s GET). The whole
basis is smoothly damped to zero at the cutoff by the shared Behler
CosineCutoff.
Classes
|
Exponential-normal radial basis expansion (TorchMD-Net-style). |