Thermodynamically Consistent M... Note

Thermodynamically Consistent Machine Learning Potentials for Constant-Potential Simulations

Author(s): Zichen Song, Jiaqi Wang, Jian Han, and Lei Li Simulating electrochemical interfaces under an applied voltage requires a grand-canonical treatment of electrons, yet standard machine-learning potentials (MLPs) are canonical or rely on electronic-property supervision. We introduce a thermodynamically consistent constant-potential MLP (TCCP-MLP) tr… [Phys. Rev. Lett. 137, 168001] Published Thu Oct 15, 2026