2 papers
cond-mat.mtrl-sci2025
Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential
Yuxing Zhou, Daniel F. Thomas du Toit, Stephen R. Elliott +2
Computer simulations have long been key to understanding and designing phase-change materials (PCMs) for memory technologies. Machine learning is now increasingly being used to acc…
physics.comp-ph2024
Hyperparameter Optimization for Atomic Cluster Expansion Potentials
Daniel F. Thomas du Toit, Yuxing Zhou, Volker L. Deringer
Machine-learning-based interatomic potentials enable accurate materials simulations on extended time- and lengthscales. ML potentials based on the Atomic Cluster Expansion (ACE) fr…