Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange: Neural network potentials training data

Neural network potentials of an excess proton in bulk water, training data

This dataset contains 2188 configurations labeled at two hybrid DFT levels (revPBE0-D3 and B3LYP-D3).

The configurations are given as a single XYZ file: configurations.xyz

The box dimensions are written in box.txt

The energies for all configurations at a given level of theory are written in energies_LEVEL.txt (one configuration per line)

The atomic forces for each configuration at a given level of theory are gathered in a XYZ file: forces_LEVEL.xyz

The relative displacements of the Wannier centroids, with respect to the closest oxygen atom, for each configuration at a given level of theory, are in the following XYZ file: wannier-centroids-displacements_LEVEL.xyz