• Accepted Paper

Multifidelity machine learning interatomic potentials for charged point defects

Xinwei Wang, Irea Mosquera-Lois, and Aron Walsh

PRX Energy - Accepted 10 September, 2026

DOI: https://doi.org/10.1103/tzwd-cl3y

Abstract

Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination environments and electron counts deviate from those found in pristine reference structures, remains a challenge. We find that the current generation of foundation MLIPs does not describe the defect physics of the photovoltaic absorber Sb2Se3. We introduce global defect charge embeddings that distinguish the bonding characteristics of different charge states. We further employ a multi-fidelity approach that combines low-cost (semi-local exchange-correlation functional) reference data with high-quality (non-local hybrid functional) energies and forces that describe well the subtleties of the defect energy landscape. The resulting defect-capable force fields can find stable structural configurations and predict defect thermodynamics in quantitative agreement with direct quantum mechanical calculations, at a fraction of the computational cost.

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