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cond-mat.mtrl-sci2026
AQVolt26: High-Temperature rSCAN Halide Dataset for Universal ML Potentials and Solid-State Batteries
Jiyoon Kim, Chuhong Wang, Aayush R. Singh +6
The demand for safe, high-energy-density batteries has spotlighted halide solid-state electrolytes, which offer the potential for enhanced ionic mobility, electrochemical stability…
cond-mat.mtrl-sci2025
AQCat25: Unlocking spin-aware, high-fidelity machine learning potentials for heterogeneous catalysis
Omar Allam, Brook Wander, SungYeon Kim +16
Large-scale datasets have enabled highly accurate machine learning interatomic potentials (MLIPs) for general-purpose heterogeneous catalysis modeling. There are, however, some lim…