QMOF Database
Version 16 2025-06-03, 20:24
Version 15 2025-01-16, 13:52
Version 14 2021-12-09, 17:33
Version 13 2021-09-16, 07:04
Version 12 2021-09-15, 06:15
Version 11 2021-09-13, 05:02
Version 10 2021-09-02, 05:00
Version 9 2021-09-02, 04:01
Version 8 2021-07-13, 00:05
Version 7 2021-06-08, 02:28
Version 6 2021-05-07, 21:26
Version 5 2021-02-13, 05:59
Version 4 2021-01-12, 19:07
Version 3 2020-12-24, 18:04
Version 2 2020-12-05, 20:34
Version 1 2020-10-29, 17:33
dataset
posted on 2025-06-03, 20:24 authored by Andrew RosenAndrew RosenThis repository hosts the Quantum MOF (QMOF) database. See the corresponding documentation for information on how to download other files and data.
If you use or wish to cite the QMOF Database, please refer to the following publications:
- 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. (2022). DOI: 10.1038/s41524-022-00796-6.
