What's Changed
Oct 2024: We have released a new version of the models, orb-v2. This version has 2 major changes:
- v2 models use a smoothed cosine distance cutoff for the attention mechanism. This is a more physically motivated cutoff that is better suited for MPNNs.
- The force predictions now have net zero forces, meaning they are much more stable for MD simulations.
- The models are generally more accurate (Increase in 2-3% on the matbench discovery dataset).
Relevant PRs
- Orb v2 models by @DeNeutoy in #27
- Finetuning improvements by @benrhodes26 in #29
- Add net torque removal by @DeNeutoy in #30
Full Changelog: v0.3.2...v0.4.0
Contributors
benrhodes26 and DeNeutoy