Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

Over
14 000 porous, three-dimensional metal–organic
framework structures are compiled and analyzed as a part of an update
to the Computation-Ready, Experimental Metal–Organic Framework
Database (CoRE MOF Database). The updated database includes additional
structures that were contributed by CoRE MOF users, obtained from
updates of the Cambridge Structural Database and a Web of Science
search, and derived through semiautomated reconstruction of disordered
structures using a topology-based crystal generator. In addition,
value is added to the CoRE MOF database through new analyses that
can speed up future nanoporous materials discovery activities, including
open metal site detection and duplicate searches. Crystal structures
(only for the subset that underwent significant changes during curation),
pore analytics, and physical property data are included with the publicly
available CoRE MOF 2019 database.