Modelling complex proton transport phenomena -- Exploring the limits of fine-tuning and transferability of foundational machine-learned force fields

Malte Grunert, Max Großmann, Jonas Hänseroth +5

The solid acids CsH${}_2$PO${}_4$ and Cs${}_7$(H${}_4$PO${}_4$)(H${}_2$PO${}_4$)${}_8$ pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recent…