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.

Explore and Download the QMOF Database

Much of the data underlying the QMOF Database can be downloaded from Figshare. For additional documentation and supplemental data, refer to the following:

Downloading the QMOF Database

Updates

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

FAQs

• Q: Are trajectories avaialable with the QMOF Database? A: No.

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.