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 10^10 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 they pass standard chemical filters and if they appear in known materials databases.