Multifidelity Machine Learning Interatomic Potentials for Charged Point Defects
Xinwei Wang, Irea Mosquera-Lois, and Aron Walsh
PRX Energy 5, 043001 (2026) - Published 8 October, 2026
Machine-learning interatomic potentials with global charge embeddings and multifidelity training predict the ground-state structures and thermodynamics of charged defects in the solar absorber with hybrid-DFT accuracy.
