| # Validation |
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| ## Validation Pipeline |
|
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| Every entry in the Scandium Dataset passes through a deterministic validation |
| pipeline before entering its tier. |
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| ### Structural Validation |
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| 1. **Nsites ≥ 2**: Eliminates single-atom entries (no meaningful structure) |
| 2. **Volume > 10 ų**: Eliminates entries with zero or implausible volume |
| 3. **Min distance check**: Flags overlapping atoms (OQMD artifact detector) |
| 4. **Space group computation**: spglib symmetry detection |
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|
| ### Property Validation |
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| 1. **Target presence**: At least 2 of 3 targets (FE, EaH, BG) must exist |
| 2. **Physical range**: FE in [-5, +5] eV/atom, BG in [0, ~10] eV |
| 3. **Stability check**: EaH < 0.1 eV/atom or null (for Gold tier) |
|
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| ### Quality Flags |
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| Flags are generated by validators and ingested during scoring: |
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| | Flag | Meaning | |
| |------|---------| |
| | `overlapping_atoms` | Min distance < 0.5 Å | |
| | `corrupted_structure` | Structure JSON unparseable | |
| | `extreme_*` | Property outside physical range | |
| | `heavy_element` | Contains elements with Z > 92 | |
| | `noble_gas` | Contains noble gas elements | |
| | `missing_spacegroup` | No space group computed | |
| | `bad_volume` | Volume missing or zero | |
| | `missing_EaH` | EaH not available (known for JARVIS) | |
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| ## Tier Gates |
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| ### Raw (Gate 0) |
| - Source and formula present |
| - Fallthrough for all entries |
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| ### Validated (Gates 1-4) |
| 1. Valid structure (nsites ≥ 2, volume > 10) |
| 2. At least 2 of 3 targets present |
| 3. No critical quality flags |
| 4. Quality score ≥ 70 |
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|
| ### Gold (Gates 5-8) |
| 5. Not a duplicate (no duplicate_group) |
| 6. No label conflicts (no disagreement flags) |
| 7. Stable or near-stable (EaH < 0.1 or null) |
| 8. Complete metadata (space_group, density, elements) |
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| ### Strict Gold (Gates 9-11) |
| 9. Provenance complete (source_id + checksum) |
| 10. Quality score ≥ 80 (calibrated: 85.2% valid at this threshold) |
| 11. No known defects (volume > 0, density > 0, space_group present) |
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| ## Verification Reports |
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| See `reports/validation_reports/` for: |
| - Per-source validation results |
| - Per-family validation results |
| - Cross-source agreement verification |
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