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Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining
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 obtain...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8162807/ https://www.ncbi.nlm.nih.gov/pubmed/34123235 http://dx.doi.org/10.1039/d0sc03287e |
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author | Nicholas, Thomas C. Goodwin, Andrew L. Deringer, Volker L. |
author_facet | Nicholas, Thomas C. Goodwin, Andrew L. Deringer, Volker L. |
author_sort | Nicholas, Thomas C. |
collection | PubMed |
description | 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 AB(2) 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. |
format | Online Article Text |
id | pubmed-8162807 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-81628072021-06-11 Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining Nicholas, Thomas C. Goodwin, Andrew L. Deringer, Volker L. Chem Sci Chemistry 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 AB(2) 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. The Royal Society of Chemistry 2020-10-19 /pmc/articles/PMC8162807/ /pubmed/34123235 http://dx.doi.org/10.1039/d0sc03287e Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/ |
spellingShingle | Chemistry Nicholas, Thomas C. Goodwin, Andrew L. Deringer, Volker L. Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining |
title | Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining |
title_full | Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining |
title_fullStr | Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining |
title_full_unstemmed | Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining |
title_short | Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining |
title_sort | understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8162807/ https://www.ncbi.nlm.nih.gov/pubmed/34123235 http://dx.doi.org/10.1039/d0sc03287e |
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