Fig. 6
Thermodynamics of various ice phases and activation barrier computed using ML-BOPdih. a Free energies of various stacked disorder ice phases, Ic, and Ih at different temperatures, relative to Ic. Molecular configurations of the various phases are also provided. b Molecular pathway, and the associated energy barrier for elimination of a stacking fault plane in Ih. Selected configurations along the pathway are shown on the left, while potential energy along this preferred pathway (obtained by CI-NEB calculations in the framework of ML-BOPdih) is shown on the right. All the molecules are colored based on their local coordination using the same scheme as Fig. 4
