With slight changes of the initialization and hyperparameters, we achieve improved RMSE on the 3BPA test set! This work serves as a simple introduction to training and testing equivariant neural network potentials in JAX, and can be easily extended for new methodologies.

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Introducing nequip-eqx, a JAX implementation of the popular NequIP interatomic potential model.

Repo: github.com/teddykoker/n...

The goal of the repository is to offer a simple (<1000 lines of code) implementation while providing competitive performance to existing codebases.

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