Presentation
Atomic Cluster Expansion Force Fields in Julia
Presenter
DescriptionThis talk will introduce Julia-language tools for generating interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (ACE). The ACE construction provides a complete description of atomic environments, including invariance to overall translation and rotation as well as permutation of like atoms, making the resulting potentials systematically improvable and data efficient. The presentation will include demonstration of active learning strategies, as well as example applications.
TimeTuesday, June 416:30 - 17:00 CEST
LocationHG E 1.1
Session Chair
Event Type
Minisymposium
Chemistry and Materials
Computational Methods and Applied Mathematics