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