Fig. 5.

Post-nucleation ice grain growth simulations performed using ML-BOP_dih. System dynamics and evolution of structural motifs of post-nucleation phase after the slow heating from 210 to 260 K. a Snapshots from simulations showing the grain growth process of nanosized grains at 260 K evolving into a single grain. (see Supplementary Movie 2 for a zoom-in view) b Snapshots from simulations (Supplementary Movie 3) showing the time evolution of hexagonal layers in stacking disordered ice. Cubic type molecules are not shown for clarity. Note that the ML-BOP model considers only nearest neighbor interactions but is able to reproduce the random stacking-disorder which is consistent with experimental observations³¹. c Snapshots from simulations (Supplementary Movie 4) showing the in-plane transformation between cubic and hexagonal layers in stacking disordered ice, viewed along the direction perpendicular to the basal plane of the largest stacking ice grain in the system