A comprehensive Hirshfeld and iterative-Hirshfeld dataset for 5,080 inorganic materials from first-principles calculations
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资源简介：
Site-resolved Hirshfeld and iterative-Hirshfeld charge/volume descriptors for 5,080 inorganic materials indexed by Materials Project identifiers. The package includes an ASE database, metadata and statistics JSON files, an element-coverage CSV file, reproducibility scripts, manuscript figures, and a Flask web interface. The dataset covers 31,288 atomic sites and 77 elements.
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Zenodo创建时间：
2026-07-03
