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

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 div

SUBMITTER: Nicholas TC 

PROVIDER: S-EPMC8162807 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature