Ingenieurwissenschaften und zugeordnete Tätigkeiten
Filtern
Erscheinungsjahr
- 2023 (1)
Dokumenttyp
- Posterpräsentation (1) (entfernen)
Sprache
- Englisch (1)
Referierte Publikation
- nein (1)
Schlagworte
- Bonding analysis (1) (entfernen)
Organisationseinheit der BAM
- 6 Materialchemie (1) (entfernen)
Understanding the chemistry and nature of individual chemical bonds is essential for materials design. Bonding analysis via the LOBSTER software package has provided valuable insights into the properties of materials for thermoelectric and catalysis applications. Thus, the data generated from
bonding analysis becomes an invaluable asset that could be utilized as features in large-scale data analysis and machine learning of material properties. However, no systematic studies exist that conducted high-throughput materials simulations to curate and validate bonding data obtained from LOBSTER. Here we present an approach to constructing such a large database consisting of quantum-chemical bonding information.