Preprint
Jul 2026
From Local Structure to Thermodynamics and Transport of Water with Machine Learning Force Fields
We evaluate machine learning force fields derived from different density functional theory exchange correlation functionals using the full six-dimensional pair correlation function of liquid water, three-body structural descriptors, excess entropy, and transport properties. The predicted microscopic structure and dynam...
A. Kretschmer, Florian Altmann, Nader Nour et al.
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