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