Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining.

Chemical Science
Thomas C NicholasVolker L Deringer

Abstract

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, combining atom-density based similarity (kernel) functions and unsupervised machine learning with the long-standing idea of "coarse-graining" atomic structure. We demonstrate how the latter enables a comparison of vastly different chemical systems, and we use it to create a unified, two-dimensional structure map of experimentally known tetrahedral AB2 networks - including clathrate hydrates, zeolitic imidazolate frameworks (ZIFs), and diverse inorganic phases. The structural relationships that emerge can then be linked to microscopic properties of interest, which we exemplify for structural heterogeneity and tetrahedral density.

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Citations

Jul 10, 2021·The Journal of Chemical Physics·Qianxiang AiJoshua Schrier
Jul 27, 2021·Chemical Reviews·Felix MusilMichele Ceriotti

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Methods Mentioned

BETA
MDS

Software Mentioned

SOAP
scikit
learn
Atomic Simulation Environment ( ASE )
DScribe

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