mir-group / nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
Why this job: works in the areas we cover, but does not say which job it does
What it does
- Compiled training and compiled inference
- GPU kernel accelerations with OpenEquivariance and CuEquivariance (alpha)
- ASE calculator integration and LAMMPS integrations through the pair styles in pair_nequip_allegro and our LAMMPS ML-IAP integration.
Get started
No single install command. Read the steps in the README (opens in new tab)
- Maintenance
- Active
- Last commit 2 months ago
- Stars
- 974
- +1 this week
- Licence
- MIT
- Allows business use
- Downloads for
- None listed
- No release files
- Latest version
- v0.19.1
- Released 2 months ago
- Built with
- Python
- 100% of the code
Is it looked after?
- Contributors
- 4
- Last 90 days
- Issues
- 98% closed
- 3 still open
- Pull requests
- 182 merged
- 3 waiting
- Releases
- 39
- 9 in the last year
- No contributing guide
- No security policy
- No code of conduct
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More: languages, topics, project record and preview image
Languages
- Python 100%
Topics
- machine-learning
- atomistic-simulations
- molecular-dynamics
- computational-chemistry
- deep-learning
- interatomic-potentials
- force-fields
- pytorch
- drug-discovery
- materials-science
Project record
- JobOther AI tools
- StatusListed
- Commits3,362
- Forks220
- Watching22
- Stars in 28 days+5
- CreatedMar 15, 2021
- First seen by usNov 7, 2026
- CheckedNov 12, 2026