Welcome to the Computation-Ready, Experimental (CoRE) Metal-Organic Frameworks Database!
High-throughput computational screening of metal-organic frameworks rely on the availability of disorder-free atomic coordinate files which can be used as input to simulation software packages.
We have created CoRE MOF database and its variants which contains almost all MOFs that have been reported in the literature. We expect the database to continue to grow so please check back for new updates!
(Updated) November 2016: Click here to download a comma separated values file (.CSV) with DOI information for CoRE MOF database
- Coming Soon! CoRE MOF database Version 2.0 (>6,000 structures)
Reference: Y.G. Chung, E. Haldoupis, B.J. Bucior, M. Haranczyk, H. Zhang, K. D. Vogiatzis, M. Millisavlievic, S. Liang, J.S. Camp, J. Chen, B. Slater, L. Gagliardi, J.I. Siepmann, D.S. Sholl, R.Q. Snurr, (in preparation)
- November 2016: DFT-optimized CoRE MOF database Version 1.0 published [download link]
There are two folders inside the zipped file: One with 838 structures (without DDEC partial atomic charges) and another with 502 structures (with DDEC partial atomic charges)
Reference: D. Nazarian, J. Camp, Y.G. Chung, R.Q. Snurr, D.S. Sholl, "Large-Scale Refinement of Metal Organic Framework Structures Using DFT," Chemistry of Materials, 2016 [paper link]
- January 2016: CoRE MOF database with DDEC charges (>2,900 structures) published [download link]
Reference: D. Nazarian, J. Camp, D.S. Sholl, "A Comprehensive Set of High-Quality Point Charges for Simuations of Metal-Organic Frameworks," Chemistry of Materials, 2016, 28 (3), pp 785–793 [paper link]
- October 2014: CoRE MOF database Version 1.0 (>4,700 structures) published [download link]
Please refer to the supporting information Table S10 if you want to use the full database (5109 structures).
Reference: Y.G. Chung, J. Camp, M. Haranczyk, B.J. Sikora, W. Bury, V. Krungleviciute, T. Yildirim, O.K. Farha, D.S. Sholl, R.Q. Snurr, "Computation-Ready, Experimental Metal-Organic Frameworks: A Tool to Enable High-Throughput Computation of Nanoporous Crystals," Chemistry of Materials, 2014, 26 (21), pp 6185–6192 [paper link]
Disclaimer: Although we have tried our best to remove any errors (i.e., disorders) and bugs (i.e., structures that are not MOFs) associated with the crystal structures in the databases, there could still be bugs and errors in the database. If you want to report such errors/bugs, or have other issues about any of databases, please send an e-mail to greg.chung[at]pusan.ac.kr or discuss on Gitter. Back to the Chung Group Website
These databases were developed through a collaboration of research groups participating in the Nanoporous Materials Genome Center that is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DEFG02-12ER16362 and used resources of the Argonne Leadership Computing Facility (ALCF) at Argonne National
Laboratory, which is supported by the Office of Science of the Department of Energy under contract DE-AC02-06CH11357.