P. Žguns

Can Universal Machine-Learning Interatomic Potentials Capture Small Polarons? A Geometry-Based Benchmark in Transition-Metal Oxides

Small polarons, formed when excess electrons become localized through lattice distortions, play a critical role in charge transport, catalysis, and degradation processes in transition-metal (TM) oxides. Whether universal machine-learning interatomic potentials (uMLIPs), which lack explicit electronic degrees of freedom...