Dataset Open Access
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).
- Please report any errors that you have found from the dataset by filling out this form!
- For bulk submission, send an email to drygchung(at)gmail.com
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.