Distinguishing Metal-Organic Frameworks

Senja Barthel*, Eugeny V. Alexandrov, Davide M. Proserpio, Berend Smit

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We consider two metal-organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal-organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors that is obtained from the bond network. We demonstrate our algorithm by analyzing the CoRe MOF database of DFT optimized structures with DDEC partial atomic charges using the program package ToposPro.

Original languageEnglish
Pages (from-to)1738-1747
Number of pages10
JournalCrystal Growth and Design
Volume18
Issue number3
DOIs
Publication statusPublished - 7 Mar 2018
Externally publishedYes

Fingerprint

Dive into the research topics of 'Distinguishing Metal-Organic Frameworks'. Together they form a unique fingerprint.

Cite this