Machine learning assisted molecular dynamics of charge-transfer mechanisms at Li/Ga-doped Li$_7$La$_3$Zr$_2$O$_{12}$ (LLZO) interfaces

Interfacial charge transfer between solid electrolytes (SEs) and Li metal is a key factor limiting all-solid-state battery performance. Conventional density functional theory and nudged elastic band calculations are performed at 0 K along a single minimum-energy path and therefore neglect concerted