Influence of Exchange-Correlation Functionals and Neural Network Architectures on Li${}^{+}$-Ion Conductivity in Solid-State Electrolyte from Molecular Dynamics Simulations with Machine-Learning Force Fields

Zicun Li, Huanjing Gong, Ruijuan Xiao +1

With the rapid advancement of machine learning techniques for materials simulations, machine-learned force fields (MLFFs) have become a powerful tool that complements first-princip…