Table 6.
Mean enthalpy and free-energy of various ice polytypes predicted by ML-BOPdih
| Stacking | Mean enthalpy (eV/molecule) | Free energy, G (eV/molecule) | G - GIh (meV/molecule) |
|---|---|---|---|
| Ic(ABCABC) | −0.39506 | −0.50768487 | 0.959 |
| Ih (ABABAB) | −0.39528 | −0.50864357 | 0.000 |
| ABABCB | −0.39526 | −0.50809176 | 0.552 |
| ABACBC | −0.39511 | −0.50790687 | 0.737 |
| ABCACB | −0.39509 | −0.50793255 | 0.711 |
| ABCBAB | −0.39526 | −0.50808043 | 0.563 |
| ABCBCB | −0.39523 | −0.50810750 | 0.536 |
The mean enthalpy and free-energy (eV/molecule) are computed at 260 K. The free energy difference relative to the most stable hexagonal ice phase is also given