mir-group/nequip
Open-source code for building E(3)-equivariant interatomic potentials using deep learning.

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NequIP trains neural network models to predict interatomic potentials and forces for atomistic simulations in computational chemistry and materials science. Built on PyTorch, it implements E(3)-equivariant architectures suitable for molecular dynamics, drug discovery, and materials modeling. The project includes pre-trained models and compiled training/inference capabilities.