A comprehensive Hirshfeld and iterative-Hirshfeld dataset for 5080 inorganic materials from first-principles...

Atomic charge descriptors are widely used to interpret chemical bonding, quantify charge transfer, and construct data-driven models for inorganic materials. This data article describes a first-principles dataset containing Hirshfeld and iterative-Hirshfeld outputs for 5080 inorganic materials, corresponding to 31,288 atomic sites and 77 chemical elements. For each material, the database stores the atomic structure, Materials Project identifier, calculation metadata, standard Hirshfeld charges, iterative Hirshfeld charges, Hirshfeld relative volumes, and iterative-Hirshfeld relative volumes. The data were generated using density-functional theory calculations in VASP with a consistent local-density-approximation setup, a 500 eV plane-wave cutoff, 0.25 inverse angstrom k-point spacing, and an electronic convergence threshold of 1e-6 eV. The dataset is distributed as an ASE database with accompanying JSON statistics, analysis scripts, figures, and a Flask-based web interface. It can support charge-transfer analysis, benchmarking of charge-partitioning methods, and charge-informed machine-learning workflows in which atomic populations, charge-transfer magnitudes, or volume descriptors are used as features for materials-property prediction.