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Scandium-Labs/Scandium-Dataset

Dataset Card — Scandium-Dataset v1.0.0 Summary Scandium-Dataset provides a harmonized, quality-scored foundation of DFT-computed structural and thermodynamic properties across 267,230 materials from Materials Project, OQMD, and JARVIS-DFT. It supports the early screening stage of battery materials discovery — filtering by phase stability, electronic structure, and structural family — before downstream property prediction (ionic conductivity, mechanical stability… See the full description on the dataset page: https://huggingface.co/datasets/Scandium-Labs/Scandium-Dataset.

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1# Validation2 3## Validation Pipeline4 5Every entry in the Scandium Dataset passes through a deterministic validation6pipeline before entering its tier.7 8### Structural Validation9 101. **Nsites ≥ 2**: Eliminates single-atom entries (no meaningful structure)112. **Volume > 10 Å³**: Eliminates entries with zero or implausible volume123. **Min distance check**: Flags overlapping atoms (OQMD artifact detector)134. **Space group computation**: spglib symmetry detection14 15### Property Validation16 171. **Target presence**: At least 2 of 3 targets (FE, EaH, BG) must exist182. **Physical range**: FE in [-5, +5] eV/atom, BG in [0, ~10] eV193. **Stability check**: EaH < 0.1 eV/atom or null (for Gold tier)20 21### Quality Flags22 23Flags are generated by validators and ingested during scoring:24 25| Flag | Meaning |26|------|---------|27| `overlapping_atoms` | Min distance < 0.5 Å |28| `corrupted_structure` | Structure JSON unparseable |29| `extreme_*` | Property outside physical range |30| `heavy_element` | Contains elements with Z > 92 |31| `noble_gas` | Contains noble gas elements |32| `missing_spacegroup` | No space group computed |33| `bad_volume` | Volume missing or zero |34| `missing_EaH` | EaH not available (known for JARVIS) |35 36## Tier Gates37 38### Raw (Gate 0)39- Source and formula present40- Fallthrough for all entries41 42### Validated (Gates 1-4)431. Valid structure (nsites ≥ 2, volume > 10)442. At least 2 of 3 targets present453. No critical quality flags464. Quality score ≥ 7047 48### Gold (Gates 5-8)495. Not a duplicate (no duplicate_group)506. No label conflicts (no disagreement flags)517. Stable or near-stable (EaH < 0.1 or null)528. Complete metadata (space_group, density, elements)53 54### Strict Gold (Gates 9-11)559. Provenance complete (source_id + checksum)5610. Quality score ≥ 80 (calibrated: 85.2% valid at this threshold)5711. No known defects (volume > 0, density > 0, space_group present)58 59## Verification Reports60 61See `reports/validation_reports/` for:62- Per-source validation results63- Per-family validation results64- Cross-source agreement verification65