This record contains the following files * atomic_coordinates.zip: Bulk structures of NiO, Ni2P, and MIL-125-NH2 * input_files.zip: Input files for electronic optimization and for the MD simulations - NiO-bulk.inp: PBE0(0.22) calculation of NiO bulk (supercell 4x4x4) - Ni2P-bulk.inp: PBE0(0.50) calculation of Ni2P bulk (supercell 3x3x6) - MIL-125-NH2.inp: PBE0(0.35) calculation of MIL-125-NH2 - NiO-MD.inp: MD simulation @PBE of the NiO/H2O interface - Ni2P-MD.inp: MD simulation @PBE of the Ni2P/H2O interface * trajectories_MD: Most stable molecular dynamics simulations at the NiO/H2O and Ni2P/H2O interfaces