MD data and force fields for MD simulations of a passivated PbS nanocrystal

This dataset contains DFT data used for training of the neural net force field, the resulting neural net force fields (FF1 and FF2) as well as output geometries from a 300 K MD simulation for a Pb19S6(CH3COO)26 nanocrystal. Also included are the DFT dipole moments used in the training of a neural net which predicts the dipole moment for a given configuration of the nanocrystal, the resulting neural net force field, and the dipole moment evaluated every 1 fs over the course of a 1 ns NVE simulation.