Ab initio data to generates machine-learned force fields of ions in aqueous medium in VASP format.

ML_AB_H: Datasets of 64 water molecules and a single proton with 64 water molecules.

ML_AB_VP2: Datasets of a single V^2+ ion with 64 water molecules.

ML_AB_VP3: Datasets of a single V^3+ ion with 64 water molecules.

ML_AB_FeP2: Datasets of a single Fe^2+ ion with 64 water molecules.

ML_AB_FeP3: Datasets of a single Fe^3+ ion with 64 water molecules.

ML_AB_CuP1: Datasets of a single Cu^+ ion with 64 water molecules.

ML_AB_CuP2: Datasets of a single Cu^2+ ion with 64 water molecules.

ML_AB_RuP2: Datasets of a single Ru^2+ ion with 64 water molecules.

ML_AB_RuP3: Datasets of a single Ru^3+ ion with 64 water molecules.

ML_AB_AgP1: Datasets of a single Ag^+ ion with 64 water molecules.

ML_AB_AgP2: Datasets of a single Ag^2+ ion with 64 water molecules.

ML_AB_O2: Datasets of a single O2 ion with 64 water molecules.

ML_AB_O2N1: Datasets of a single O2^- ion with 64 water molecules.

ML_AB_water: Datasets of 64 water molecules presenting bulk water and 64 water molecules representing water slab.

All datasets were generated by VASP using PAW, plane wave basis sets with cutoff energy of 520 eV and RPBE+D3 exchange-correlation functional with zero-damping. All ab initio calculations were done on extended systems with periodic boundary conditions. See details in https://doi.org/10.48550/arXiv.2409.11000.