Table 6 Mean enthalpy and free-energy of various ice polytypes predicted by ML-BOPdih

From: Machine learning coarse grained models for water

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

  1. 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
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