Computation Ready Experimental (CoRE) Metal-Organic Frameworks: A Critical Tool to Enable High-Throughput Screening of Nanoporous Crystals

Computational screening of the over 6,000 experimentally reported MOF structures can streamline efforts to identify materials suitable for applications ranging from gas storage to chemical sensing. To date, the availability of simulation-ready crystal structures is a major impediment to applying high-throughput computations to MOFs. The central result of this work is a nearly comprehensive, open-access database of simulation-ready MOF structures that are derived directly from experimental data. As an example of using our CoRE MOF database, we have correlated the simulated methane storage capacity of over 4,000 porous MOFs with structural characteristics of each material.