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  1. rinikerlab/EnergyBasedClustering rinikerlab/EnergyBasedClustering Public

    Implementation of Energy Based Clustering

    Jupyter Notebook 11

  2. rinikerlab/EquivariantMultipoleGNN rinikerlab/EquivariantMultipoleGNN Public

    Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.

    Jupyter Notebook 28 7

  3. rinikerlab/GNNParametrizedFF rinikerlab/GNNParametrizedFF Public

    Repository for the models used in the publication 'Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions'

    Python 8 1