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

doi:10.1021/acs.jced.9b00835

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

81 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 language	English (US)
Pages (from-to)	5985-5998
Number of pages	14
Journal	Journal of Chemical and Engineering Data
Volume	64
Issue number	12
DOIs	https://doi.org/10.1021/acs.jced.9b00835
State	Published - Dec 12 2019

Bibliographical note

Funding Information:
This work was 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-FG02-17ER16362 and DE-FG02-12ER16362 and by the National Research Foundation of Korea (NRF) funded by the Ministry of Education (NRF-2016R1D1A1B03934484) Basic Science Research Program. The work used computational resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357. The work also uses computational resources supported by the Korea Institute of Science and Technology Information (KISTI) under Contract No. KSC-2018-CHA-0075. Additional computer resources were provided by the Minnesota Supercomputing Institute. B.J.B. acknowledges support from a National Science Foundation Graduate Research Fellowship under Grant No. DGE-1324585. The authors thank Laura Gagliardi for helpful discussions regarding the open metal site analysis. The authors also thank Cory M. Simon (Oregon State University), Arni Sturluson (Oregon State University), and Martin Hutereau (University College London) for reporting erroneous CoRE MOF structures.

Publisher Copyright:
© 2019 American Chemical Society.

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10.1021/acs.jced.9b00835

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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

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database : CoRE MOF 2019. / Chung, Yongchul G.; Haldoupis, Emmanuel; Bucior, Benjamin J.; Haranczyk, Maciej; Lee, Seulchan; Zhang, Hongda; Vogiatzis, Konstantinos D.; Milisavljevic, Marija; Ling, Sanliang; Camp, Jeffrey S.; Slater, Ben; Siepmann, J. Ilja; Sholl, David S.; Snurr, Randall Q.

In: Journal of Chemical and Engineering Data, Vol. 64, No. 12, 12.12.2019, p. 5985-5998.

Research output: Contribution to journal › Article › peer-review

Chung, YG, Haldoupis, E, Bucior, BJ, Haranczyk, M, Lee, S, Zhang, H, Vogiatzis, KD, Milisavljevic, M, Ling, S, Camp, JS, Slater, B, Siepmann, JI, Sholl, DS & Snurr, RQ 2019, 'Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019', Journal of Chemical and Engineering Data, vol. 64, no. 12, pp. 5985-5998. https://doi.org/10.1021/acs.jced.9b00835

Chung, Yongchul G. ; Haldoupis, Emmanuel ; Bucior, Benjamin J. ; Haranczyk, Maciej ; Lee, Seulchan ; Zhang, Hongda ; Vogiatzis, Konstantinos D. ; Milisavljevic, Marija ; Ling, Sanliang ; Camp, Jeffrey S. ; Slater, Ben ; Siepmann, J. Ilja ; Sholl, David S. ; Snurr, Randall Q. / Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database : CoRE MOF 2019. In: Journal of Chemical and Engineering Data. 2019 ; Vol. 64, No. 12. pp. 5985-5998.

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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.",

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note = "Funding Information: This work was 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-FG02-17ER16362 and DE-FG02-12ER16362 and by the National Research Foundation of Korea (NRF) funded by the Ministry of Education (NRF-2016R1D1A1B03934484) Basic Science Research Program. The work used computational resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357. The work also uses computational resources supported by the Korea Institute of Science and Technology Information (KISTI) under Contract No. KSC-2018-CHA-0075. Additional computer resources were provided by the Minnesota Supercomputing Institute. B.J.B. acknowledges support from a National Science Foundation Graduate Research Fellowship under Grant No. DGE-1324585. The authors thank Laura Gagliardi for helpful discussions regarding the open metal site analysis. The authors also thank Cory M. Simon (Oregon State University), Arni Sturluson (Oregon State University), and Martin Hutereau (University College London) for reporting erroneous CoRE MOF structures. Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

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AU - Bucior, Benjamin J.

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AU - Lee, Seulchan

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AU - Vogiatzis, Konstantinos D.

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AU - Slater, Ben

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

Abstract

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