| <h1><span style="color: rgb(144, 144, 144);">M</span><span style="color: rgb(97, 131, 216);">X</span>enes Database</h1> |
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| This repository contains the necessary files for the online [MXenes Database](https://diegonti.github.io/mxene-db). |
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| The database was created based on the results obtained after a comprehensive computational screening of over 4,000 MXene structures, published in [*Energy Environ. Mater.* 2024, **7**, e12774](https://doi.org/10.1002/eem2.12774) and [*J. Mater. Chem. A* 2023, **11**, 13754-13764](https://doi.org/10.1039/D3TA01933K). And has been used to develop the [MXgap](https://github.com/diegonti/mxgap) program, a Machine Learning tool to predict MXene bandgaps. The database is oficially published in [*ACS Catal.* 2025, **15**, 14403-14413](https://doi.org/10.1021/acscatal.5c04191). So, if you use this database, please cite: |
| ``` |
| D. Ontiveros, S. Vela, F. Viñes, C. Sousa, ACS Catal., 2025, 15, 14403-14413. DOI: 10.1021/acscatal.5c04191 |
| ``` |
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| 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. |
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| Keep in mind that this is database is a smaller version of the full one used to train the MXgap models, just to make the web. The full database can be found at [https://doi.org/10.5281/zenodo.14858915](https://doi.org/10.5281/zenodo.14858915), and can be cited through the published article: [*ACS Catal.* 2025, **15**, 14403-14413](https://doi.org/10.1021/acscatal.5c04191). |
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| You can contact [me](mailto:diegonti.doc@gmail.com) for more information. |
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| <p align="center"> |
| <img src="img/screening.jpg" alt="MXene Screening" width=800> |
| </p> |
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