mjwen/bondnet

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Rank 560,474 (Top 12 %)
Language
Python
License
Other
Created about 5 years ago
Updated over 1 year ago

mjwen/bondnet

mjwen

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

rxnrep

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

chee6397

Jupyter Notebook

geodesicLM

Geodesic Levenberg-Marquardt minimization algorithm

matten

Materials Tensor prediction using equivariant graph neural networks

Artificial_Neural_Network_graphene__MD_000000111111_000

neighlist

Build neighbor list for a group of atoms using the binning method.

DRIP_WenTadmor__MD_000000111111_000

KIM driver of the DRIP potential.