57876 2023 eng lecture 0 -- -- -- Bonds and local atomic environments are crucial descriptors of material properties. They have been used to create design rules and heuristics for materials. More and more frequently, they are used as features in machine learning. Implementations and algorithms (e.g., ChemEnv and LobsterEnv) for identifying these local atomic environments based on geometrical characteristics and quantum-chemical bonding analysis are nowadays available. Fully automatic workflows and analysis tools have been developed to use quantum-chemical bonding analysis on a large scale and for machine-learning approaches. The latter relates to a general trend toward automation in density functional-based materials science. The lecture will demonstrate how our tools, that assess local atomic environments, helped to test and develop heuristics and design rules and an intuitive understanding of materials. 16th International conference on materials chemistry (MC16) Dublin, Irland 03.07.2023 06.07.2023 publish 1 Janine George eng uncontrolled Automation eng uncontrolled Bonding Analysis eng uncontrolled Materials Informatics Ingenieurwissenschaften und zugeordnete Tätigkeiten 6 Materialchemie Material Datei im Netzwerk der BAM verfügbar ("Closed Access") Präsentation 6.0 Abteilungsleitung und andere Materialdesign