Mapping inorganic crystal chemical space

Abstract

The combination of elements from the Periodic Table defines a vast chemical space. Only a small fraction of these combinations yields materials that occur naturally or are accessible synthetically. Here, we enumerate binary, ternary, and quaternary element and species combinations to produce an extensive library of over 1010 stoichiometric inorganic compositions. The unique combinations are vectorised using compositional embedding vectors drawn from a variety of published machine-learning models. Dimensionality-reduction techniques are employed to present a two-dimensional representation of inorganic crystal chemical space, which is labelled according to whether the combinations pass standard chemical filters and if they appear in known materials databases.

Graphical abstract: Mapping inorganic crystal chemical space

Article information

Article type
Paper
Submitted
19 Mar 2024
Accepted
15 Apr 2024
First published
16 Apr 2024
This article is Open Access
Creative Commons BY license

Faraday Discuss., 2024, Advance Article

Mapping inorganic crystal chemical space

H. Park, A. Onwuli, K. T. Butler and A. Walsh, Faraday Discuss., 2024, Advance Article , DOI: 10.1039/D4FD00063C

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