nfflr.nn#

Basis functions#

RBFExpansion

Expand interatomic distances with radial basis functions.

ChebyshevExpansion

Expand features in (-1, 1) interval with Chebyshev basis.

Graph convolution layers#

EdgeGatedGraphConv

Edge gated graph convolution

ALIGNNConv

Line graph update.

SparseALIGNNConv

ALIGNN with sparser line graph

Cutoff functions#

Cosine

Cosine cutoff profile.

XPLOR

XPLOR cutoff profile.

Common layers#

FeedForward

Two-layer feedforward network.

MLPLayer

Multilayer perceptron layer helper.

Normalization layers#

Norm

Methods

InstanceNorm

Methods