https://github.com/diegonti/mxene-db

MXene Database. Contains structural and bandgap data for over 4000 MXene structures.
https://github.com/diegonti/mxene-db

computational-chemistry database mxene

Last synced: 12 months ago
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MXene Database. Contains structural and bandgap data for over 4000 MXene structures.

• Host: GitHub
• URL: https://github.com/diegonti/mxene-db
• Owner: diegonti
• License: mit
• Created: 2024-09-10T12:55:42.000Z (almost 2 years ago)
• Default Branch: master
• Last Pushed: 2024-11-20T12:22:20.000Z (over 1 year ago)
• Last Synced: 2024-11-20T13:27:06.321Z (over 1 year ago)
• Topics: computational-chemistry, database, mxene
• Language: CSS
• Homepage: https://diegonti.github.io/mxene-db/
• Size: 2.37 MB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          


MXenes Database


This repository contains the necessary files for the online [MXenes Database](https://diegonti.github.io/mxene-db).

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).

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](https://github.com/diegonti/mxgap) program (paper incoming).

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 official database can be found at [https://doi.org/10.5281/zenodo.14858915](https://doi.org/10.5281/zenodo.14858915).

You can contact [me](mailto:diegonti.doc@gmail.com) for more information.