Preprint
Jul 2026
From Local Structure to Thermodynamics and Transport of Water with Machine Learning Force Fields
Among the tested models, RPBE-D3 provides the most consistent agreement with experiment across structural, thermodynamic, and transport properties, consistent with the comparable Born effective and partial charges of the two models.
A. Kretschmer, Florian Altmann, Nader Nour et al.
· 0 citations