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
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)
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, 28 (3), pp 785–793 [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]
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.