Minisymposium Presentation

This 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.