Published August 17, 2019
| Version 1.1.0
Dataset
Open
Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2019 Dataset
Creators
- 1. Pusan National University
- 2. University of Minnesota Twin Cities
- 3. Northwestern University
- 4. IMDEA
Description
High-throughput computational screening of metal-organic frameworks rely on the availability of disorder-free 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).
Files
2019-07-01-ASR-internal-overlap-clean_9146.csv
Files
(425.3 MB)
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Additional details
Related works
- Is new version of
- 10.5281/zenodo.3228673 (DOI)
- Is supplemented by
- 10.1021/acs.chemmater.5b03836 (DOI)
- 10.1021/acs.chemmater.6b04226 (DOI)