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