Identifying misbonded atoms in the 2019 CoRE metal–organic framework database
Taoyi Chen, Thomas A. Manz
Abstract
The 2019 CoRE MOF database was cleaned by identifying structures containing isolated atoms, overlapping atoms, misplaced hydrogens, and under/over-bonded carbons.
Topics & Concepts
Core (optical fiber)DatabaseMetalComputer scienceChemistryOrganic chemistryTelecommunicationsMetal-Organic Frameworks: Synthesis and ApplicationsRadioactive element chemistry and processingMachine Learning in Materials Science