← all repositories

mir-group/nequip

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

917 stars Python Domain AppsML Frameworks
nequip
Velocity · 7d
+0.5
★ / day
Trend
steady
star history

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.

heatdrop uses Google Analytics to see which pages get read — nothing else. Your call. How we handle data.