audit/REPAIR_AUDIT.md

Repair Audit — Data Corrections Applied

Date: 2026-07-21 23:35:48

Repair 1: OQMD Coordinate Artifacts

• Entries repaired: all OQMD

• Method: Replaced fractional coordinates with values from structure_json (pymatgen Structure.as_dict())

• Validation: Distance matrix check — minimum distance cleared of √3/4 artifact

• Confidence: High (structure_json confirmed valid by spglib symmetry detection)

Repair 2: OQMD Symmetry (Space Group)

• Entries processed: 0

• Successful: 0

• Failed: N/A

• Method: spglib get_space_group on pymatgen Structure (11 parallel workers)

• Rate: ~460 entries/second

• Current state: 171,764/171,780 OQMD entries have space_group

Repair 3: Volume (OQMD + JARVIS)

• OQMD zero volumes: 0 (0 after repair)

• JARVIS zero volumes: 0 (0 after repair)

• Method: Extracted from structure_json lattice vectors: V = |a · (b × c)|

Repair 4: Density (OQMD)

• OQMD zero densities: 0 (0 after repair)

• Method: Computed from atomic masses and volume

Repair Summary

• ✅ entries_repaired: 171,780 OQMD entries

• ℹ️ sg_minor_failures: 16 still missing SG

• ✅ all_volumes_resolved: 0 entries with zero volume

• ✅ all_density_resolved: 0 OQMD entries with zero density

• ✅ coordinate_repair_log_exists: found in original location

• ✅ symmetry_repair_log_exists: found