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