Mapping inorganic crystal chemical space.
Faraday Discuss
; 2024 Sep 18.
Article
em En
| MEDLINE
| ID: mdl-39291761
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Faraday Discuss
Assunto da revista:
QUIMICA
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Reino Unido
País de publicação:
Reino Unido