Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019

Yongchul G. Chung, Emmanuel Haldoupis, Benjamin J. Bucior, Maciej Haranczyk, Seulchan Lee, Hongda Zhang, Konstantinos D. Vogiatzis, Marija Milisavljevic, Sanliang Ling, Jeffrey S. Camp, Ben Slater, J. Ilja Siepmann, David S. Sholl, Randall Q. Snurr

Research output: Contribution to journalArticle

29 Scopus citations

Abstract

Over 14 000 porous, three-dimensional metal-organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal-Organic Framework Database (CoRE MOF Database). The updated database includes additional structures that were contributed by CoRE MOF users, obtained from updates of the Cambridge Structural Database and a Web of Science search, and derived through semiautomated reconstruction of disordered structures using a topology-based crystal generator. In addition, value is added to the CoRE MOF database through new analyses that can speed up future nanoporous materials discovery activities, including open metal site detection and duplicate searches. Crystal structures (only for the subset that underwent significant changes during curation), pore analytics, and physical property data are included with the publicly available CoRE MOF 2019 database.

Original languageEnglish (US)
Pages (from-to)5985-5998
Number of pages14
JournalJournal of Chemical and Engineering Data
Volume64
Issue number12
DOIs
StatePublished - Dec 12 2019

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    Chung, Y. G., Haldoupis, E., Bucior, B. J., Haranczyk, M., Lee, S., Zhang, H., Vogiatzis, K. D., Milisavljevic, M., Ling, S., Camp, J. S., Slater, B., Siepmann, J. I., Sholl, D. S., & Snurr, R. Q. (2019). Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019. Journal of Chemical and Engineering Data, 64(12), 5985-5998. https://doi.org/10.1021/acs.jced.9b00835