Dataset Overview

Dataset Features

• formula: chemical formula (string).
• n_sites: number of sites (float).
• volume: volume (float).
• uncorrected_energy: uncorrected energy (float).
• e_form_per_atom_wbm: formation energy per atom (WBM) (float).
• e_above_hull_wbm: energy above hull (WBM) (float).
• bandgap_pbe: PBE band gap (float).
• wyckoff_spglib_initial_structure: Wyckoff symbol of the initial structure (string).
• uncorrected_energy_from_cse: uncorrected energy from CSE (float).
• e_correction_per_atom_mp2020: MP2020 per‑atom correction energy (float).
• e_correction_per_atom_mp_legacy: MP legacy per‑atom correction energy (float).
• e_form_per_atom_uncorrected: uncorrected formation energy per atom (float).
• e_form_per_atom_mp2020_corrected: MP2020 corrected formation energy per atom (float).
• e_above_hull_mp2020_corrected_ppd_mp: MP2020 corrected energy above hull (float).
• site_stats_fingerprint_init_final_norm_diff: normalized fingerprint difference between initial and final structures (float).
• wyckoff_spglib: Wyckoff symbol (string).
• unique_prototype: boolean indicating a unique prototype.
• formula_from_cse: chemical formula from CSE (string).
• initial_structure: nested object describing the initial crystal structure (class, module, charge, lattice parameters, sites, etc.).
• id: identifier (string).
• material_id: material identifier (string).
• frac_pos, cart_pos, pos, cell: positional arrays (float).
• num_atoms: number of atoms (integer).
• atomic_numbers: atomic numbers (integer array).
• composition: composition (integer array).

Dataset Split

• all: 256,963 samples, total size 725 MB.

Size

• Download size: 156 MB.
• Dataset size: 725 MB.

Configuration

• default: Includes all data files under data/all-*.