Distinguishing Metal–Organic Frameworks | Zendy

Senja Barthel | Zendy; Eugeny V. Alexandrov | Zendy; Davide Μ. Proserpio | Zendy; Berend Smit | Zendy

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Distinguishing Metal–Organic Frameworks

Author(s) -

Senja Barthel,

Eugeny V. Alexandrov,

Davide Μ. Proserpio,

Berend Smit

Publication year - 2018

Publication title -

crystal growth and design

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.966

H-Index - 155

eISSN - 1528-7505

pISSN - 1528-7483

DOI - 10.1021/acs.cgd.7b01663

Subject(s) - metal organic framework , atom (system on chip) , set (abstract data type) , core (optical fiber) , computer science , metal , chemistry , materials science , algorithm , computational chemistry , parallel computing , organic chemistry , adsorption , telecommunications , programming language

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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