Distinguishing Metal?Organic Frameworks

作者：Senja Barthel, Eugeny V. Alexandrov, Davide Maria Proserpio, Berend Smit · 发表于：Crystal Growth & Design · 年份：2018 · DOI：10.1021/acs.cgd.7b01663 · 被引用次数：102 · 研究领域：Metal-Organic Frameworks: Synthesis and Applications、Crystallography and molecular interactions、Machine Learning in Materials Science

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.