EquivariantMultipoleGNN
Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
Install / Use
/learn @rinikerlab/EquivariantMultipoleGNNREADME
Equivariant Graph Neural Network for Atomic Multipoles
Description
Repository for the Model used in the publication 'Learning Atomic Multipoles: Prediction of the Electrostatic Potential with Equivariant Graph Neural Networks'. The model was trained on the following publicly available Dataset.
How to Use
Check out the jupyter notebook for exemplary usecases. Versions used:
- Tensorflow: 2.6.2
- Numpy: 1.21.2
- Graph-Nets: 1.1.0
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