teddykoker/nequip-eqx
JAX implementation of the NequIP neural network interatomic potential
This tool helps computational chemists and materials scientists simulate molecular dynamics with high accuracy. It takes atomic structure data (like .xyz files) as input and provides highly accurate predictions for energies and forces between atoms, crucial for understanding material behavior. Researchers in academia or industry working on material science, drug discovery, or chemical engineering would use this.
Available on PyPI.
Use this if you need to perform atomistic simulations, such as molecular dynamics, and require a neural network-based interatomic potential that delivers competitive accuracy.
Not ideal if you primarily work with older GPU hardware that doesn't support TensorFloat-32, as performance benefits might be limited without configuration adjustments.
Stars
16
Forks
—
Language
Python
License
MIT
Category
Last pushed
Feb 24, 2026
Commits (30d)
0
Dependencies
9
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