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: about 1 month 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 (3 months ago)
• Default Branch: master
• Last Pushed: 2024-11-20T12:22:20.000Z (about 1 month ago)
• Last Synced: 2024-11-20T13:27:06.321Z (about 1 month 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.

You can download the full database [here](database.xlsx), or contact [me](mailto:[email protected]) for more information. 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).