Barthel Senja, Alexandrov Eugeny V, Proserpio Davide M, Smit Berend
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.
Samara Center for Theoretical Material Science (SCTMS), Samara University, Moskovskoe shosse 34, 443086 Samara, Russian Federation.
Cryst Growth Des. 2018 Mar 7;18(3):1738-1747. doi: 10.1021/acs.cgd.7b01663. Epub 2018 Jan 25.
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.
如果两个金属有机框架共享相同的键网络且符合原子类型，我们就认为它们是相同的。本文提出了一种算法，用于判定两个金属有机框架是否相同。该算法基于通过比较从键网络获得的一组描述符来区分结构。我们使用ToposPro程序包，通过分析包含DFT优化结构和DDEC部分原子电荷的CoRe MOF数据库来演示我们的算法。
