2 papers
physics.chem-ph2025
Migration as a Probe: A Generalizable Benchmark Framework for Specialist vs. Generalist Machine-Learned Force Fields
Yi Cao, Paulette Clancy
Machine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular d…
cond-mat.mtrl-sci2024
Low-energy pathways lead to self-healing defects in CsPbBr
Kumar Miskin, Yi Cao, Madaline Marland +5
Self-regulation of free charge carriers in perovskites via Schottky defect formation has been posited as the origin of the well-known defect tolerance of metal halide perovskite ma…