Proton transport in water is doubly gated by sequential hydrogen-bond exchange: Neural network potentials training data
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
- Sorbonne Paris Cité France
- University of Kansas United States
- École Normale Supérieure France
- French National Centre for Scientific Research France
Physical chemistry, Machine learning
Physical chemistry, Machine learning
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