Extended Data Table 4 Estimates of the melting temperature for ice Ic at 2.6 kbar for the ST2 water model
From: Metastable liquid–liquid transition in a molecular model of water
- *Coexistence pressure is 2.7 kbar.
- †Estimated from Fig. 13 (middle column) of ref. 23.
- Comparison of melting temperature estimates for ice Ic at 2.6 kbar for the ST2 water model calculated using the TI schemes and empirical equations of state for water described in Methods. The estimates of
obtained from TI using the accurate EEOS of Choukroun and Grasset44,45 are in excellent agreement with values computed directly from two-phase MC simulations of the ice Ic–liquid interface and umbrella sampling MC simulations. In contrast, the 
at 2.6 kbar estimated from Limmer and Chandler’s23 umbrella sampling simulations with the ST2 water model is lower by more than 40 K, demonstrating severe thermodynamic inconsistencies with their free-energy calculations.
obtained from TI using the accurate EEOS of Choukroun and Grasset
at 2.6 kbar estimated from Limmer and Chandler’s