Ty-Perez/AMP20

--- license: mit task_categories: - other tags: - materials-science - crystal-structures - alexandria - mp20 pretty_name: Alex-MP-20 size_categories: - 500K<n<1M --- # Alex-MP-20 A dataset of crystal structures derived from the Alexandria (Alex) and Materials Project (MP-20) databases. It contains DFT-computed properties for ~675 k unique structures split into train / val / test partitions. ## Schema | Column | Type | Description | |--------|------|-------------| | `pos` | List[List[float]] | Fractional atomic coordinates | | `cell` | List[List[float]] | Unit-cell lattice vectors (3×3) | | `atomic_numbers` | List[int] | Atomic number for each site | | `pbc` | List[int] | Periodic boundary flags (3,) | | `ids` | string | Structure identifier | | `space_group` | string | International space-group symbol | | `chemical_system` | string | Element set (e.g. "Fe-O") | | `energy_above_hull` | float64 | Thermodynamic stability (eV/atom) | | `dft_band_gap` | float64 | DFT band gap (eV) | | `dft_bulk_modulus` | float64 | DFT bulk modulus (GPa) | | `dft_mag_density` | float64 | DFT magnetic moment density (muB/Ang^3) | | `hhi_score` | float64 | Herfindahl–Hirschman elemental scarcity index | | `ml_bulk_modulus` | float64 | ML-predicted bulk modulus (GPa) | ## Splits | Split | Examples | |-------|----------| | train | 540 162 | | val | 67 521 | | test | 67 521 |