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1. rxnrep rxnrep Public

   Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.

   Python 33 6

2. bondnet bondnet Public

   A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

   Python 59 13

3. openkim/kliff openkim/kliff Public

   KIM-based Learning-Integrated Fitting Framework for interatomic potentials.

   Python 35 21

4. openkim/kimpy openkim/kimpy Public

   Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.

   C++ 16 4