The database was created based on the results obtained after a comprehensive computational screening of over 4000 MXene structures, published in Energy Environ. Mater. 2024, 7, e12774 and J. Mater. Chem. A 2023, 11, 13754-13764.
On the website, you can easily search for various MXene structures and retrieve essential information such as lattice parameters, widths, bandgap information, and even download the optimized CONTCAR file.
We used this database to develop Machine Learning models to predict MXene bandgaps, which you can check out in the MXgap program (paper incoming).
Keep in mind that this is a smaller version of the full one used to train the MXgap models, just to make the web. The full official database can be found at https://doi.org/10.5281/zenodo.14858915.
If you are curious about me or my work, you can check out my webpage or you can contact me for more information.
- Diego Ontiveros
