- Speed up threebody computation.
- Minor speed up.
- Minor bug fix and efficiency improvements.
- Pure Python m3gnet without extensions (though some dependencies require extensions). This makes it easier to install.
- Stress bug fix in molecular potential training
- Official first Zenodo release.
- More flexible NPT-MD scheme to MolecularDynamics class (@VvVLzy)
- Add early stopping support (@dgaines2)
- Filter warnings for less verbose output (@janosh)
- Remove requirement for pymatgen>2022.
- Simple CLI tool for relaxing crystals.
- Less noisy Relaxer by default.
- Fix model download
- More documentation
- Bug fixes
- Fix edge cases for triple bonds
- Enable model weights download within code
- Initial release.