metadata
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 |