Understanding the Geometric Diversity of Inorganic and Hybrid Frameworks through Structural Coarse-Graining

20 May 2020 Nicholas Thomas C. Goodwin Andrew L. Deringer Volker L.

Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic structures. Here we show how such an understanding can be obtained in a systematic and quantitative framework, by combining atom-density based similarity (kernel) functions and unsupervised machine learning with the long-standing idea of "coarse-graining" atomic structure... (read more)

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  • MATERIALS SCIENCE