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xnn is under active development (pre-1.0): APIs may change between releases. Feedback and contributions are welcome.

Getting Started
How-To Guides
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GitHub
MolSSI

Getting Started
How-To Guides
Examples
User Guide
Developer Guide
Background Information
API Reference

GitHub
MolSSI

Section Navigation

xnn.common
xnn.gnn
- xnn.gnn.featurizers
- xnn.gnn.models
xnn.cnn
- xnn.cnn.models
  - xnn.cnn.models.schnet
    
    xnn.cnn.models.schnet.SchNet
xnn.dnn
- xnn.dnn.featurizers
  - xnn.dnn.featurizers.aev
    
    xnn.dnn.featurizers.aev.AEV
  - xnn.dnn.featurizers.symmetry_functions
    
    xnn.dnn.featurizers.symmetry_functions.AngularSymmetryFunctions
    
    xnn.dnn.featurizers.symmetry_functions.RadialSymmetryFunctions
- xnn.dnn.models
xnn.ffnn
- xnn.ffnn.common
- xnn.ffnn.models
xnn.transformer
- xnn.transformer.attention
  - xnn.transformer.attention.EdgeMultiheadAttention
- xnn.transformer.featurizers
  - xnn.transformer.featurizers.radial
    
    xnn.transformer.featurizers.radial.ExpNormalSmearing
xnn.hybrid
- xnn.hybrid.models
  - xnn.hybrid.models.bamboo
    
    xnn.hybrid.models.bamboo.ELE_FACTOR
    
    xnn.hybrid.models.bamboo.DEBYE_EA
    
    xnn.hybrid.models.bamboo.BAMBOO
    
    xnn.hybrid.models.bamboo.GETLayer
  - xnn.hybrid.models.dispersion
    
    xnn.hybrid.models.dispersion.HARTREE_KCAL_MOL
    
    xnn.hybrid.models.dispersion.D3CSODispersion

API Reference
xnn.gnn

xnn.gnn#

E(3)-equivariant GNN family (NequIP / MACE / Allegro / CACE). Requires e3nn.

Modules

`featurizers`
`models`

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xnn - MolSSI-AI

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Supported by the National Science Foundation under grant CHE-2136142.

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