How to Cite
Please appropriately cite our work if you find it useful!
If you use the MOF Explorer in your work, please cite the following two references:
- 1.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.
- 2.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.
Ref. 1 describes the original release of the Quantum MOF (QMOF) Database, which at the time of publication consisted of PBE-computed properties for ~14,000 MOFs. This is the primary reference for the QMOF Database.
Ref. 2 builds upon the QMOF Database by introducing the MOF Explorer application, raises the number of structures to ~20,000, introduces hypothetical MOFs to the QMOF Database, and supplements the PBE data with HLE17, HSE06*, and HSE06 static calculations for select materials.
In addition, if using the data in your own work, we recommend specifying the version number for reproducibility purposes. The current version number is included at the bottom of each MOF details page and corresponds to the current version of the QMOF Database on Figshare.