Machine-Learned Interatomic Potentials for Structural and Defect Properties of YBa2Cu3O7−δ
This paper develops and benchmarks four machine-learned interatomic potentials (ACE, MACE, GAP, and tabGAP) trained on DFT data to enable accurate, large-scale molecular dynamics simulations of radiation-induced defects and oxygen stoichiometry in YBCO high-temperature superconductors.
Niccolò Di Eugenio, Ashley Dickson, Flyura Djurabekova, Francesco Laviano, Federico Ledda, Daniele Torsello, Erik Gallo, Mark R. Gilbert, Duc Nguyen-Manh, Antonio Trotta, Samuel T. Murphy, Davide Gamb (…)2026-02-10🔬 cond-mat