Fig. 4. Elevated temperature promotes HIN to shift to the classical pathway.

a Major pathway at T = 240 K. b Major pathway at T = 250 K. The classical pathway dominates in these two cases. Each snapshot presents the typical average configuration of the corresponding macro-state in both the front view and the [101] view, in which purple and green spheres represent the rhombic and hexagonal ice molecules, respectively. c Comparisons of fluxes for the classical and non-classical pathways at different temperatures. d The stationary population of macro-state III by which all the non-classical fluxes pass at different temperatures, which are based on microstate-MSMs.