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docs/provenance.md
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# Provenance
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## Every Entry Has a History
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Since v0.0, every entry in the Scandium Dataset carries a `provenance` field
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that records its complete history:
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```python
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{
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"provenance": {
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"source": "oqmd",
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"source_id": "472978",
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"checksum": "a1b2c3d4e5f6...", # SHA256 of canonical fields
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"repairs_applied": [
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{
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"repair_id": "coordinate_artifact",
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"description": "OQMD coords_are_cartesian=True → False fix",
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"date": "2026-07-21"
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}
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],
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"dedup_resolution": null, # null = unique, else group info
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"tier_assignment": {
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"tier": "gold",
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"tier_gates": {
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"raw": true,
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"validated": true,
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"gold": true
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}
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},
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"version": "3.0",
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"created_at": "2026-07-21T..."
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}
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}
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```
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## What It Tracks
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| Field | Description |
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|-------|-------------|
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| `source` | Original database (mp, oqmd, jarvis) |
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| `source_id` | ID in the original database |
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| `checksum` | SHA256 of canonical fields (source, formula, properties) |
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| `repairs_applied` | List of all repairs with IDs and dates |
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| `dedup_resolution` | If in a duplicate group, how it was resolved |
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| `tier_assignment` | Current tier and all gate results |
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| `version` | Dataset version when provenance was assigned |
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## Why Provenance Matters
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1. **Reproducibility**: Trace every entry back to its source
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2. **Auditability**: Know exactly what repairs were applied
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3. **Trust**: Evidence that data was not silently modified
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4. **Debugging**: If a model fails on an entry, you can investigate its history
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5. **Citation**: You can cite the original source entry, not just the aggregate
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## Checksum Algorithm
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The checksum is computed from these canonical fields in sorted order:
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- source
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- source_id
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- formula
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- nsites
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- volume
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- formation_energy_per_atom
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- energy_above_hull
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- band_gap
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- space_group
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This means any change to fundamental properties invalidates the checksum,
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providing an integrity check for the entry.
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