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!
Link to Zenodo Website: CoRE MOF 2019
Reference: Yongchul G. Chung, Emmanuel Haldoupis, Benjamin J. Bucior, Maciej Haranczyk, Seulchan Lee, Hongda Zhang, Konstantinos D. Vogiatzis, Marija Milisavljevic, Sanliang Ling, Jeff S. Camp, Ben Slater, J. Ilja Siepmann, David S. Sholl, Randall Q. Snurr, Journal of Chemical & Engineering Data, 2019
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]
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, [paper link]
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]
CoRE MOF 2019 is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences through the Nanoporous Materials Genome Center under award numbers DE-FG02-12ER16362 and DE-FG02-17ER16362 and the Basic Science Research Program through the National Re-search Foundation of Korea (NRF) funded by the Ministry of Education (NRF-2016R1D1A1B3934484).
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.