most citedMachine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C

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physics.chem-ph2024

On-the-fly reparametrization of pairwise dispersion interactions for accurate and efficient molecular dynamics: Phase diagram of white phosphorus

Heikki Muhli, Tapio Ala-Nissila, Miguel A. Caro

Accurate estimation of the contribution from dispersion interactions to the total energy is important for many molecular systems and low-dimensional solids. In this work we demonst…