Fig. 3.

The difference in the chemical potential $\mathrm{\Delta }{\mu }_{\mathrm{N}\mathrm{N}}\equiv \mu -{\mu }_{\mathrm{N}\mathrm{N}}$ between revPBE0-D3 and NN-based MD simulations at $P=1\hspace{0.17em}\mathrm{b}\mathrm{a}\mathrm{r}$. Standard errors of the mean are indicated by the error bars. The violet (green) crosses indicate the results from 16 different 64-molecule proton-orderings of Ic (Ih). The violet (green) line shows the average $\mathrm{\Delta }{\mu }_{\mathrm{N}\mathrm{N}}$ across proton orderings.