Double-layer distribution of hydronium and hydroxide ions in the air-water interface ACS Phys. Chem Au 2024, 4, 4, 336–346 ChemRxiv
The dataset for training the DP model is uploaded to AIS Square and Zenodo.
The compressed DP model is uploaded to AIS Square and Zenodo.
In the INCAR file, the charge of H₃O⁺ or OH⁻ is controlled by the NELECT keyword, which sets the number of electrons. All subsystems in the DP datasets are neutral because of a homogeneous background charge. As shown in VASP Wiki, if the number of electrons is not compatible with the number derived from the valence and the number of atoms a homogeneous background charge is assumed. If the number of ions specified in the POSCAR file is 0 and NELECT=n, then the energy of a homogeneous electron gas is calculated.
Voronoi CVs can be used to calculate the diffusion coefficient for H₃O⁺ or OH⁻ ions.