Identifying misbonded atoms in the 2019 CoRE metal-organic framework database.

ABSTRACT: Databases of experimentally-derived metal-organic framework (MOF) crystal structures are useful for large-scale computational screening to identify which MOFs are best-suited for particular applications. However, these crystal structures must be cleaned to identify and/or correct various artifacts. The recently published 2019 CoRE MOF database (Chung et al., J. Chem. Eng. Data, 2019, 64, 5985-5998) reported thousands of experimentally-derived crystal structures that were partially cleaned to remove solvent molecules, to identify hundreds of disordered structures (approximately thirty of those were corrected), and to manually correct approximately 100 structures (e.g., adding missing hydrogen atoms). Herein, further cleaning of the 2019 CoRE MOF database is perfo

SUBMITTER: Chen T 

PROVIDER: S-EPMC9055497 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature