Journal
CRYSTAL GROWTH & DESIGN
Volume 18, Issue 3, Pages 1738-1747Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.cgd.7b01663
Keywords
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Funding
- Russian Government [14.B25.31.0005]
- Russian Science Foundation [16-13-10158]
- European Research Council (ERC) under European Union [666983]
- Russian Science Foundation [16-13-10158] Funding Source: Russian Science Foundation
- European Research Council (ERC) [666983] Funding Source: European Research Council (ERC)
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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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