Mapping inorganic crystal chemical space
Hyunsoo Park, Anthony Onwuli, Keith T. Butler, Aron Walsh · Faraday Discussions · 2024
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.