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.
Check out the jupyter notebook for exemplary usecases. Versions used:
- Tensorflow: 2.6.2
- Numpy: 1.21.2
- Graph-Nets: 1.1.0