v1.0.0

Final Version Released Post Peer-Review

This is the release of the final version of our protocol, which has been rigorously refined following extensive peer-review. This set of Jupyer notebooks has been instrumental in developing a force field that significantly enhances the modelling of Lithium Fluoride (LiF) in lithium-ion batteries.

The results obtained with this protocol have now been published in Scientific Reports. You can access the full article at the following link: Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol.

We encourage our community to explore these findings and look forward to seeing how they leverage this database in their own research.

v1.0.0-beta

⚒️ pre-commit

v1.0.0-alpha

➕ description