nfflr.nn#
Basis functions#
Expand interatomic distances with radial basis functions. |
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Expand features in (-1, 1) interval with Chebyshev basis. |
Graph convolution layers#
Edge gated graph convolution |
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Line graph update. |
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ALIGNN with sparser line graph |
Cutoff functions#
Cosine cutoff profile. |
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XPLOR cutoff profile. |
Common layers#
Two-layer feedforward network. |
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Multilayer perceptron layer helper. |
Normalization layers#
Methods |
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Methods |