mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
This tool helps computational chemists and materials scientists by generating highly accurate predictions of atomic forces and energies. By inputting atomic structure data, you get back predicted interatomic forces and energies, which are crucial for molecular dynamics simulations and materials property predictions. Researchers in chemistry, physics, and materials science who simulate molecular behavior and material properties at an atomic level would use this.
878 stars. Actively maintained with 7 commits in the last 30 days. Available on PyPI.
Use this if you need to simulate complex atomic and molecular systems with high accuracy and efficiency, leveraging machine learning to predict interatomic forces and energies.
Not ideal if you primarily work with macroscopic material properties and don't require atomic-level force calculations, or if you prefer traditional force fields over machine learning potentials.
Stars
878
Forks
202
Language
Python
License
MIT
Category
Last pushed
Mar 04, 2026
Commits (30d)
7
Dependencies
13
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