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.

This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02-17ER16362 (Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials: Synergy of Electronic Structure Theory, Molecular Simulations, Machine Learning, and Experiment).
 

Nomenclatures:

LCD (Largest Cavity Diameter), PLD (pore limiting diameter), LFPD (Largest Sphere along the Free Path), ASA (Accessible Surface Area), NASA (Non-accessible surface area), AV_VF (Void Fraction, 0 - 1), NAV (Non Accessible Volume)

February, 21 2020

- Unmodified filenames are available in ASR-full_unmodified.csv and FSR-full_unmodified.csv

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 (78.2 MB)
Name Size
2019-11-01-ASR-internal_14142.csv
md5:fccd074d3b25e864a9ce621b63ce1767
1.9 MB Download
2019-11-01-ASR-public_12020.csv
md5:0f9345ad8b085ccc64b84495515cd5fe
1.6 MB Download
2019-11-01-ASR-public_12020.tar.gz
md5:e9858701b87c9d89e3b13a403da4a9c5
44.8 MB Download
2019-11-01-FSR-internal-overlap-freeONLY_9146.csv
md5:e66a2b691cbedb67c59fa9db7d914441
1.2 MB Download
2019-11-01-FSR-public_7061.csv
md5:415eccc07d65dfd6e5da4089bd820b27
956.9 kB Download
2019-11-01-FSR-public_7061.tar.gz
md5:2a374f67a756899f1607b7bea590e409
27.2 MB Download
ASR-full_unmodified.csv
md5:bdba0d3b80f0680cd0cf57cb64383849
263.3 kB Download
FSR-full_unmodified.csv
md5:23b331647df0ea7dc40c86fcd10351e3
197.4 kB Download
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