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docs/data_card.md
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# Data Card: Scandium Dataset v0.0
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## Dataset Description
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- **Name**: Scandium Dataset v0.0
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- **Version**: 0.0.0
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- **Date**: 2026-07-21
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- **Publisher**: Scandium Labs
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- **License**: Multiple (CC BY 4.0 + CC0 + OQMD non-commercial)
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- **DOI**: pending
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- **Repository**: https://github.com/Scandium-Labs/Scandium-Dataset
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## Composition
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- **Total entries**: 266,732
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- **Unique formulas**: 148,141
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- **Sources**: 3 (MP 69,279 + OQMD 171,780 + JARVIS 25,673)
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- **Material families**: 10 (7 battery-relevant)
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- **Carrier elements**: Li, Na, Mg, Ca, Zn, Al, K
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## Properties
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| Property | Unit | Coverage | Type |
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|----------|------|----------|------|
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| Formation Energy | eV/atom | 100% | Continuous |
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| Energy Above Hull | eV/atom | 90.4% | Continuous |
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| Band Gap | eV | 99.9% | Continuous |
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## Collection Methodology
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All entries are sourced from established open DFT databases:
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- **Materials Project**: PAW-PBE pseudopotentials, computed by MP consortium
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- **OQMD**: PAW-PBE, computed by Wolverton group at Northwestern
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- **JARVIS-DFT**: optPBE + TBmBJ band gaps, computed by NIST
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## Preprocessing
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1. **Unified schema**: All sources mapped to common field names
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2. **Deduplication**: 31,997 duplicates removed (chunked fingerprint matching)
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3. **Repair**: 137,405 OQMD coordinate repairs, 171,764 space group computations
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4. **Quality scoring**: 5 sub-scores (geometry, DFT, metadata, novelty, chemical)
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5. **Tiering**: 3 tiers (Raw, Validated, Gold) + Strict Gold (11 gates)
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6. **Provenance**: Checksums, repair history, dedup resolution per entry
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## Splits
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Four frozen split types for benchmarking:
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- Random 80/10/10
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- Composition held-out (no formula overlap)
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- Family held-out (smallest families as test)
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- Chemistry held-out (halides as OOD test)
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## Quality Metrics
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- Quality score range: 50-88 (0-100 scale, mean 77.4)
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- Score calibration verified: monotonic relationship with label reliability
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- Cross-source FE agreement: 0.20-0.23 eV/atom MAE
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- Space group agreement (MP↔JARVIS): 78.6%
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## Intended Use
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- Materials property prediction (FE, EaH, BG)
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- Battery materials screening
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- Representation learning pre-training
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- Cross-source DFT comparison
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## Known Limitations
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- No experimentally validated entries
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- No ionic conductivity or migration barriers
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- JARVIS entries lack EaH
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- 16 OQMD entries missing space group
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- Garnet family only 23 entries
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## Citation
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```bibtex
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@software{scandium_dataset_v3,
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title = {Scandium Dataset v0.0},
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version = {0.0.0},
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date = {2026-07-21},
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publisher = {Scandium Labs}
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}
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```
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