Vasylenko, Andrii 
ORCID: https://orcid.org/0000-0002-6933-0628
(2024)
Learning atoms from crystal structure.
[Data Collection]
Description
Understanding of chemical elements underlies physical sciences, revealing the fundamental role of elements in the formation and properties of materials. Recent advances offer insight into chemical elements through multi-dimensional descriptors, enabling materials modelling and functional property prediction. The predictive power of such modelling is strongly affected by availability of crystal structure information, often inaccessible in exploratory studies; however, existing elemental descriptors lack direct access to structural insights. In this study, we introduce Local Environment-induced Atomic Features (LEAFs), incorporating structural information into elemental descriptors. By deducing atomic properties from local structural environments, LEAFs offer a valuable insight into composition-structure-property relationships. In the crystal structure of a material, each atomic site can be quantitatively described by similarity to common structural motifs, producing a set of descriptors for atoms in crystal structures. By combining these unique identifiers from the local structures of chemical elements across the experimentally verified inorganic materials, LEAFs formulate a comprehensive set of elemental descriptors. We demonstrate the versatility of LEAFs in addressing critical challenges in materials science, including structure-informed interpretation of property predictions based only on compositional information, quantitative mapping of chemical space in structural terms, and efficient evaluation of elemental substitutions for materials design.
| Keywords: | elemental descriptors, element representation, structure maps, materials modelling |
|---|---|
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences > Chemistry |
| Depositing User: | Andrij Vasylenko |
| Date Deposited: | 29 Apr 2024 14:50 |
| Last Modified: | 29 Apr 2024 14:50 |
| DOI: | 10.17638/datacat.liverpool.ac.uk/2650 |
| URI: | https://datacat.liverpool.ac.uk/id/eprint/2650 |
Available Files
Data
Creative Commons: Attribution 4.0 |
Creative Commons: Attribution 4.0 |
Creative Commons: Attribution 4.0 |
