Distinguishing Metal-Organic Frameworks.

Barthel S; Alexandrov EV; Proserpio DM; Smit B

doi:10.1021/acs.cgd.7b01663

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Journal article

Distinguishing Metal-Organic Frameworks.

Barthel S Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Switzerland.
Alexandrov EV Samara Center for Theoretical Material Science (SCTMS), Samara University, Moskovskoe shosse 34, 443086 Samara, Russian Federation.
Proserpio DM Samara Center for Theoretical Material Science (SCTMS), Samara University, Moskovskoe shosse 34, 443086 Samara, Russian Federation.
Smit B Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Switzerland.

2018-03-16

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Crystal growth & design. - 2018

English 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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