| # Source Snapshots |
|
|
| This file records the exact extraction dates and versions for each data source, |
| ensuring reproducibility of the Scandium Dataset. |
|
|
| ## Materials Project |
|
|
| | Field | Value | |
| |-------|-------| |
| | **API version** | MPRester v3.1 | |
| | **Extraction date** | 2026-07-20 | |
| | **API endpoint** | `https://api.materialsproject.org/` | |
| | **Filter** | `chemsys` includes Li, Na, Mg, Ca, Zn, Al, K | |
| | **Fields** | `material_id`, `formula_pretty`, `structure`, `formation_energy_per_atom`, `energy_above_hull`, `band_gap`, `total_magnetization`, `volume`, `density`, `symmetry`, `is_stable` | |
| | **Entries** | 69,279 | |
| | **License** | CC BY 4.0 | |
| | **Reference** | Jain et al., APL Materials, 2013 | |
|
|
| ## OQMD |
|
|
| | Field | Value | |
| |-------|-------| |
| | **API** | jarvis-tools `data("oqmd_3d_no_cfid")` | |
| | **Extraction date** | 2026-07-20 | |
| | **Dataset version** | OQMD v1.4 (no_cfid variant) | |
| | **Entries** | 171,780 | |
| | **License** | Non-commercial + attribution | |
| | **Reference** | Saal et al., JOM, 2013; Kirklin et al., npj Comp. Mater., 2015 | |
| | **Known issues at extraction** | Coordinate artifacts (137,405 entries), missing space groups (171,764 entries), zero volumes (47,807 entries) — all repaired in pipeline | |
| |
| ## JARVIS-DFT |
| |
| | Field | Value | |
| |-------|-------| |
| | **API** | jarvis-tools `data("dft_3d")` | |
| | **Extraction date** | 2026-07-20 | |
| | **Dataset version** | JARVIS-DFT 2024 (dft_3d subset) | |
| | **Entries** | 25,673 | |
| | **License** | CC0 (Public Domain) | |
| | **Reference** | Choudhary et al., npj Comp. Mater., 2020 | |
| | **Known issues at extraction** | No energy_above_hull (by design — JARVIS does not compute convex hull distance) | |
| |
| ## Reproducibility Notes |
| |
| To reproduce the dataset from scratch: |
| |
| 1. **MP entries**: Run `scripts/audit_phase1_raw_data.py` with your MP API key |
| 2. **OQMD entries**: Run the same script — it fetches via jarvis-tools |
| 3. **JARVIS entries**: Also fetched via jarvis-tools in the same script |
| 4. **Repair pipeline**: Run `scripts/audit_phase2_structure.py` through `scripts/audit_phase6_quality.py` in sequence |
| 5. **Final assembly**: Run `scripts/fix_dataset_v3.py` |
|
|
| Due to source redistribution policies, the raw downloaded files are not included |
| in the repository. The download scripts must be run by the user with appropriate |
| API credentials. |
|
|
