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.