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The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

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QMOF Database

Overview

The Quantum MOF (QMOF) Database is a publicly available dataset of quantum-chemical properties for 20,000+ metal–organic frameworks (MOFs) and coordination polymers derived from high-throughput periodic density functional theory (DFT) calculations. The MOFs are all DFT-optimized and are derived from a variety of parent databases, including both experimental and hypothetical MOF databases.

Explore and Download the QMOF Database

To download the data underlying the QMOF Database (i.e. DFT-optimized geometries, energies, partial atomic charges, bond orders, atomic spin densities, magnetic moments, band gaps, charge densities, density of states, etc. as well as the raw VASP files), see the documentation below:

Downloading the QMOF Database

Interactively explore the dataset and more at the following link:

https://materialsproject.org/mofs

Follow the QMOF Database on Twitter (@QMOF_Database) if you want to be the first to know about the latest news and updates.

Updates

For a list of version-specific updates, see updates.md.

Citation

If you use the QMOF Database, please refer to the following publications. Both should be cited if you are using the dataset with 20k+ structures.

  • A.S. Rosen, S.M. Iyer, D. Ray, Z. Yao, A. Aspuru-Guzik, L. Gagliardi, J.M. Notestein, R.Q. Snurr. "Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery", Matter, 4, 1578-1597 (2021). DOI: 10.1016/j.matt.2021.02.015.
  • A.S. Rosen, V. Fung, P. Huck, C.T. O'Donnell, M.K. Horton, D.G. Truhlar, K.A. Persson, J.M. Notestein, R.Q. Snurr. "High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration," npj Comput. Mat., 8, 112 (2022). DOI: 10.1038/s41524-022-00796-6.

Licensing

The data underlying the QMOF Database is made publicly available under a CC BY 4.0 license. This means you can copy it, share it, adapt it, and do whatever you like with it provided that you give appropriate credit and indicate any changes.

Contact

If you have any questions, you can reach the corresponding author at the e-mail listed here.

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