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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 Sb2Se3 with hybrid-DFT accuracy.

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