François‐Xavier Coudert

Influence of Exchange–Correlation Functional on Machine-Learned Interatomic Potentials’ Accuracy: A Systematic Study of Borosilicate Glasses

Abstract Machine-learned interatomic potentials (MLIPs) have emerged as a strategy to accelerate molecular simulations, offering the promise of quantum chemical accuracy at a cost close to that of classical force fields. They are commonly trained on reference data obtained at the...