QMOF Database
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 2025-01-16, 13:52 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.
