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.
Distinguishing Metal–Organic Frameworks / S. Barthel, E.V. Alexandrov, D.M. Proserpio, B. Smit. - In: CRYSTAL GROWTH & DESIGN. - ISSN 1528-7483. - 18:3(2018), pp. 1738-1747. [10.1021/acs.cgd.7b01663]
Distinguishing Metal–Organic Frameworks
D.M. Proserpio;
2018
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.
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