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physics.chem-ph2026★ 1 cited
Can DFT-trained neural network potentials reproduce structure, solvation, and water-exchange properties in aqueous magnesium solutions?
Sebastian Falkner, Pablo Montero de Hijes, Christoph Dellago +1
Magnesium ions play an essential role in many biological processes but remain challenging to model in biomolecular simulations. Despite considerable scientific effort, classical fo…
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…