NequIP
E(3)-equivariant neural network interatomic potentials achieving DFT accuracy with up to 1000× less training data than invariant models, foundational architecture behind MACE and Allegro (Harvard, MIT, Nature Communications 2022)
README
NequIP NequIP is an open-source code for building E(3)-equivariant interatomic potentials. Installation and usage Tutorial Pre-trained models Highlighted Features Extension Packages References & citing Authors Community, contact, questions, and contributing [!IMPORTANT] A major backwards-incompatible update to the nequip package was released on April 23rd 2025 as version v0.7.0. The previous version v0.6.2 can still be found for use with existing config files in the GitHub Releases and on PyPI.…
- Repository
- github.com/mir-group/nequip
Source attribution
- GitHub — github.com/mir-group/nequip
- Awesome AI for Science — github.com/mir-group/nequip
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