Releases | Open Source Science

enhancing_reaxff_dft_database - v1.0.0

Final Database Version Released Post Peer-Review

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

The results obtained using this database 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.

- Jupyter Notebook
Published by paolodeangelis about 2 years ago