| # Dataset Design |
|
|
| ## Schema |
|
|
| Every entry in the Scandium Dataset follows this schema: |
|
|
| ```python |
| { |
| # Identity |
| "source": str, # "mp", "oqmd", or "jarvis" |
| "source_id": str, # Original database ID |
| "formula": str, # Reduced formula |
| |
| # Properties |
| "formation_energy_per_atom": float, # eV/atom |
| "energy_above_hull": float, # eV/atom (null for JARVIS) |
| "band_gap": float, # eV |
| |
| # Structure |
| "structure_json": str, # JSON-encoded pymatgen Structure |
| "nsites": int, |
| "volume": float, # ų |
| "density": float, # g/cm³ |
| "space_group": int, # International number |
| "space_group_symbol": str, |
| |
| # Composition |
| "elements": [str], # Element list (with repetitions) |
| "anions": [str], # Anion elements |
| |
| # Classification |
| "families": [str], # Material families |
| "carrier_elements": [str], # Mobile ions (Li, Na, etc.) |
| "is_metal": bool, |
| "magnetic_ordering": str or None, |
| "is_experimental": bool, |
| |
| # Quality |
| "quality_score": float, # 0-100 composite |
| "quality_sub_scores": { |
| "geometry": int, # 0-25 |
| "dft": int, # 0-20 |
| "metadata": int, # 0-15 |
| "novelty": int, # 0-20 |
| "chemical": int # 0-15 (yes, sums to 95 not 100) |
| }, |
| "quality_flags": [str], |
| |
| # Tiering |
| "tier": str, # "gold", "validated", "raw" |
| "tier_gates": {str: bool}, |
| "strict_gold": { |
| "is_strict_gold": bool, |
| "gates": {str: bool}, |
| "confidence_calibration": {...} |
| }, |
| |
| # Provenance |
| "provenance": { |
| "source": str, |
| "source_id": str, |
| "checksum": str, |
| "repairs_applied": [dict], |
| "dedup_resolution": dict or None, |
| "tier_assignment": dict, |
| "version": str |
| }, |
| |
| # Dedup |
| "duplicate_group": int or None, |
| |
| # References |
| "references": [str], |
| "source_weight": float, # 1.0 for all entries |
| } |
| ``` |
|
|
| ## Source Integration |
|
|
| ### Materials Project (MP) |
| - **API**: pymatgen MPRester |
| - **Filter**: `chemsys` includes Li, Na, Mg, Ca, Zn, Al, K |
| - **Completeness**: 100% for all metadata fields |
| - **Count**: 69,279 entries |
|
|
| ### OQMD |
| - **API**: jarvis-tools `data("oqmd_3d_no_cfid")` |
| - **Count**: 171,780 entries |
| - **Known issues**: All resolved via repair pipeline |
|
|
| ### JARVIS-DFT |
| - **API**: jarvis-tools `data("jarvis_dft_3d")` |
| - **Count**: 25,673 entries |
| - **Limitation**: No energy_above_hull (fundamental) |
|
|
| ## Family Classification |
|
|
| Each entry is classified into one or more material families based on |
| element composition: |
|
|
| | Family | Criteria | Battery Relevance | |
| |--------|----------|------------------| |
| | intermetallic | No O, S, F, Cl, Br, I | Low | |
| | layered_oxide | Has O + Li/Na + transition metal | High | |
| | sulfide_sse | Has S + Li/Na | Critical | |
| | halide_sse | Has F/Cl/Br/I + Li/Na | Critical | |
| | polyanion | Has O + P/S + Li/Na | High | |
| | nasicon | Na/Zr/Si/P pattern | Critical | |
| | garnet | Li/La/Zr pattern | Critical | |
| | borohydride | Has B + H + Li/Na | Medium | |
| | oxide | Has O, not otherwise classified | Medium | |
| |
| ## Three Editions |
| |
| | Edition | Scope | Entries | |
| |---------|-------|---------| |
| | General | All entries | 266,732 | |
| | Battery | Battery families only | 82,925 | |
| | Electrolyte | Strict Gold, battery, no OQMD | 41,665 | |
| |
