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20242026
most citedIterative charge equilibration for fourth-generation high-dimensional neural network potentials

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cond-mat.soft2026

Dynamical properties of ab initio water from machine-learning potentials

P. Montero de Hijes, L. Neubeck, G. Kresse +1

We assess the dynamical properties of liquid water predicted by several density functionals using machine-learning interatomic potentials. MACE models were trained for SCAN, RPBE-D…