Data for: First-principles catalytic dam-lowering at transition-metal dichalcogenide/MgH2 interfaces: sulfur vacancies, charge-transfer descriptors, and trap-free hydrogen release

Source data for the manuscript. Includes: (1) all VASP production inputs (INCAR/KPOINTS/POSCAR), converged geometries (CONTCAR), and ionic-relaxation logs (OSZICAR) for the MoS2/MgH2(110) heterojunction campaign (192-atom interface, sulfur-vacancy series 3.13-12.5%, eight-cover comparison: TiS2, NbS2, VS2, WS2, NbSe2, graphene, h-BN; 4-trilayer thickness check 240 atoms); (2) CI-NEB inputs and bands (H2 migration x3, H2 recombination); (3) the full analysis pipeline (structure builders, NEB tools, Bader/COHP parsers, figure scripts); (4) RESULTS.md, the dated ledger of every converged value quoted in the paper. All energies use the E(sigma->0) convention; final numbers in the manuscript are traceable to the OSZICAR entries in this archive.