Computation-Ready, Experimental Metal–Organic Frameworks

Experimentally refined crystal structures for metal–organic frameworks (MOFs) often include solvent molecules and partially occupied or disordered atoms. This creates a major impediment to applying high-throughput computational screening to MOFs. To address this problem, we have constructed a database of MOF structures that are derived from experimental data but are immediately suitable for molecular simulations. The development of the CoRE MOF 2014 database is described in “Computation-ready, experimental metal-organic frameworks: A tool to enable high-throughput screening of nanoporous crystals” Chung, Y.G. et al., Chem. Mater. 2014, 26, 6185-6192 (DOI: 10.1021/cm502594j). The CoRE MOF 2014 database was developed through a collaboration of research groups participating in the Nanoporous Materials Genome Center that is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02-12ER16362.