Distinguishing Metal-Organic Frameworks

Senja Barthel; Eugeny V. Alexandrov; Davide M. Proserpio; Berend Smit

doi:10.1021/acs.cgd.7b01663

Distinguishing Metal-Organic Frameworks

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

^*Corresponding author for this work

Research output: Contribution to Journal › Article › Academic › peer-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 language	English
Pages (from-to)	1738-1747
Number of pages	10
Journal	Crystal Growth and Design
Volume	18
Issue number	3
DOIs	https://doi.org/10.1021/acs.cgd.7b01663
Publication status	Published - 7 Mar 2018
Externally published	Yes

Funding

S.B. thanks the National Center of Competence in Research (NCCR) “Materials’ Revolution: Computational Design and Discovery of Novel Materials (MARVEL)” of the Swiss National Science Foundation (SNSF). D.M.P. thanks the Russian Government (grant 14.B25.31.0005). E.V.A. is grateful to the Russian Science Foundation for financial support (Grant No. 16-13-10158). B.S. was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement No 666983, MaGic).

Funders	Funder number
Horizon 2020 Framework Programme	666983
nccr – on the move
European Research Council
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Russian Science Foundation	16-13-10158

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AU - Barthel, Senja

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AB - 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.

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Distinguishing Metal-Organic Frameworks

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