Scandium-Dataset Roadmap
Vision: Become the field's reference open dataset for battery-relevant materials screening — combining scale (267k+ entries) with harmonized quality scoring, cross-source provenance, and benchmark splits that no single-source dataset provides. Transport-property layers (ionic conductivity, migration barriers) are planned for future versions.
Strategic plan: See docs/ssb_strategic_roadmap.md.
v0.1.0 — Foundation Release (Done)
Focus: Clean, validated, audited general inorganic materials aggregation
- Aggregate MP, OQMD, JARVIS-DFT (267,230 entries)
- Coordinate repair (171,780 OQMD entries)
- Symmetry pass (171,764 space groups)
- Volume/density repair (73,480 entries)
- 11-gate validation pipeline
- Multi-source deduplication (31,997 duplicates removed)
- Quality scoring with 5 sub-scores
- Three-tier system (Gold / Validated / Raw)
- Battery-relevant (82,925) and electrolyte candidate (41,665) subsets
- Benchmark splits (4 types: random, composition-held-out, family-held-out, chemistry-held-out)
- Complete 8-phase audit
- Full documentation (audit reports, trust report, dataset card, known issues)
- Licensing resolved (per-entry
licensefield)
v1.0.0 — Scope Clarification + Parquet Store (Current)
Focus: Corrected scope (thermodynamic screening, not SSE discovery), Parquet storage, experimental integration, BVSE draft
- Parquet dataset store (47 columns, 184 MB, indexed lookup)
- OBELiX experimental data integration (498 entries with measured conductivity)
- BVSE migration barrier proxy (24,873 barriers, 1,501 superionic)
- KNOWN_ISSUES.md: scope clarified as thermodynamic screening
- Dataset card: Included/Not Included and Suitable/Not Suitable sections added
- Version bumped to v1.0.0, framing corrected from "SSB discovery" to "materials screening"
Phase 1 — Property Gaps to Close (Next)
Focus: Close documentation-vs-data gaps, expand SSE screening fields
- Run CAVD channel-dimensionality analysis against Parquet store (currently 0% coverage; algorithm exists)
- Compute JARVIS EaH against Parquet store (currently 0% for 25,673 entries; script exists)
- Re-run garnet enrichment (target 500+) — currently 136 entries
- Reduce BVSE skip rate by adjusting --max-sites threshold and parameter table
- Expand electrochemical stability windows beyond 0.7% coverage
Phase 2 — MLIP-Driven Transport Properties
Focus: Migration barriers + elastic tensors
- MLIP-NEB migration barriers on top SSE candidates
- DFT NEB validation for halide/sulfide/garnet subset
- Elastic tensor data from MP API (scaffold exists)
- Full
sse_candidate_scorewith all 5 gates populated - GNN baselines (CGCNN, MEGNet, ALIGNN) added to MODEL_LEADERBOARD
Phase 3 — Production Transport Layer
- Benchmark-quality ionic conductivity predictions
- Experimental conductivity cross-references (beyond OBELiX pilot)
- DOI registration via Zenodo
- Third-party audit of data pipeline