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Dataset Open Access

Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2019 Dataset

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

High-throughput computational screening of metal-organic frameworks rely on the availability of atomic coordinate files which can be used as input to simulation software packages. CoRE MOF Datasets are derived from Cambridge Structural Database (CSD) and also from the World Wide Web.

November, 4 2019

- Added a spreadsheet for the full internal version of ASR datasets (N = 14,142).

- Moved additional disordered structures to disorder folder (thanks to Matthew Witman and Martin Hutereau)

August, 17 2019

- FIJDOS_freeONLY has been corrected.

Files (77.7 MB)
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2019-11-01-ASR-internal_14142.csv
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2019-11-01-ASR-public_12020.csv
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2019-11-01-ASR-public_12020.tar.gz
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2019-11-01-FSR-internal-overlap-freeONLY_9146.csv
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2019-11-01-FSR-public_7061.csv
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2019-11-01-FSR-public_7061.tar.gz
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