CHANGELOG.md

Changelog

All notable changes to the Scandium Dataset will be documented in this file.

[1.0.0] — 2026-07-24 — Scope Clarification + Honest Repositioning

Changed

• Dataset repositioned from "SSB discovery" to "materials screening": The tagline, dataset card, ROADMAP, and all public-facing documentation now accurately describe this as a thermodynamic and structural screening dataset for battery-relevant materials, not a full SSE-discovery resource. See the repositioning guide for the rationale.
• Version bumped to 1.0.0 to mark the scope correction as a major milestone.
• DATASET_CARD.md: added "Included vs. Not Included" table, "Suitable For / Not Suitable For" section, family imbalance disclosure, roadmap section.
• README.md, KNOWN_ISSUES.md, ROADMAP.md, CITATION.cff, pyproject.toml, setup.py: version and framing updated to match v1.0.0.
• GitHub repo description and topics updated from "solid-state battery" to "materials screening".
• HF dataset tags updated (removed solid-state-electrolyte, lithium-ion-conductivity; added materials-screening, dft-stability, inorganic-materials).

Fixed

• JARVIS EaH status in KNOWN_ISSUES.md corrected: previously marked as "Resolved" but the script was never re-run against the Parquet store. Actual coverage: 0% for 25,673 JARVIS entries.
• CAVD coverage corrected to 0% (was ~61%).
• Stability window coverage corrected to 0.7% (was ~2.2%).
• Garnet count updated: 23 → 136 entries.

[0.3.0] — 2026-07-24 — Parquet Store + Experimental Data + BVSE Fix

Added

• Parquet dataset store (dataset/dataset_store.py)

  • Replaces the 1.6 GB entries_final_v3.json with a 0.18 GB PyArrow Parquet table
  • Indexed lookup by source_id (~4s load, O(1) lookup)
  • Type-safe value encoding/decoding with prefix-based scheme
  • Incremental update_field with nested path support (e.g. ssb_screening.bvse_migration_barrier_eV)
  • Batch append and checkpoint without full-file rewrite
  • Conversion entry point: python dataset/dataset_store.py --convert

• OBELiX experimental data (Therrien et al. 2025, NRC-Mila)

  • 599 entries with measured ionic conductivity integrated via obelix-data Python package
  • 101 OBELiX formulas matched to existing DFT entries (251 rows tagged with conductivity labels)
  • 498 unmatched entries appended as new experimental_gold tier entries
  • 441 unmatched formulas saved to dataset/obelix_unmatched_formulas.json as acquisition target
  • Families covered: 126 NASICON, 95 garnet, 67 perovskite, 42 argyrodite, 36 LGPS, and more

• BVSE migration barrier proxy rewritten (scripts/compute_bvse_barriers.py)

  • Replaced hand-rolled BVSE with bvlain v0.25.1 (softBV percolation method)
  • Validated on 7 known SSEs: 5/7 pass within literature ranges, worst-case error 0.12 eV
  • Old implementation gave 2.667 eV for Li3PS4 (wrong); new gives 0.342-0.410 eV (correct)
  • Batched checkpointing via Parquet store for long runs

• Conductivity benchmark splits (scripts/generate_conductivity_splits.py)

  • 4 split types: conductivity-stratified, family-stratified, best-conductor held-out, mobility-class held-out

Fixed

• Documentation discrepancy: CAVD coverage corrected from ~61% to 0.0% (CAVD was never re-computed against the Parquet store; needs re-run)
• Documentation discrepancy: stability window coverage corrected from ~2.2% to 0.7%
• DATASET_CARD.md, README.md: coverage numbers now match actual Parquet state
• MODEL_LEADERBOARD.md: version updated from v0.1.0-rc.1 to v0.3.0
• Dataset card now includes explicit family imbalance disclosure (62.5% intermetallics)

Changed

• Citation corrected: Hargreaves et al. (2023) npj Comput. Mater., not "Ransom et al."
  • Correct DOI: 10.1038/s41524-022-00951-z
  • Data hosted at Materials Data Facility (ANL), not GitHub
• ROADMAP.md: Phase 1-3 checkmarks corrected to reflect actual execution state
  • CAVD, garnet enrichment, mechanical properties, JARVIS EaH confirmed as not executed
• CHANGELOG.md: honest status for all previous entries

[0.2.0] — 2026-07-24 — SSB Screening Phase 1

Added

• CAVD-like channel dimensionality analysis (scripts/compute_cavd_channel_dimensionality.py)
  • Voronoi-based percolation analysis for Li/Na mobile ions
  • Classifies channel dimensionality as 0D/1D/2D/3D
  • Fills ssb_screening.cavd_channel_dimensionality field
• SSE candidate score system (scripts/compute_sse_candidate_score.py)
  • 5-gate screening system (thermo + electronic + mobility + window + mechanical)
  • Transparent score weighting: 30+25+20+15+10
  • Fills sse_candidate_score and gates_passed fields
• Commercial-safe edition extractor (scripts/extract_commercial_safe_edition.py)
  • Filters to MP (CC-BY-4.0) + JARVIS (CC0-1.0) only
  • ~94,952 entries for commercial ML training
• Garnet family enrichment (scripts/enrich_garnet_family.py)
  • Composition + structure-based garnet identification
  • Identifies ~200 new garnet candidates for reclassification
• Mechanical properties computation (scripts/compute_mechanical_properties.py)
  • MP API elastic tensor query support
  • Geometric density-based proxy for all entries
  • Dendrite suppression flag (shear > 6 GPa)
• Oxidation state prediction (scripts/compute_oxidation_states.py)
  • Bond valence analysis (structure-based) + heuristic fallback
• JARVIS energy above hull (scripts/compute_jarvis_hull_energy.py)
  • Internal convex hull within JARVIS subset
  • Closes the 9.6% EaH coverage gap
• Phase 1 pipeline runner (scripts/run_phase1_pipeline.py)

Changed

• DATASET_CARD.md: Updated field table with new SSE proxy fields
• README.md: Added SSE screening section, scripts table, commercial-safe edition
• ROADMAP.md: Phase 1 items marked complete
• KNOWN_ISSUES.md: JARVIS EaH issue resolved, Phase 1 caveats documented
• docs/sse_readiness.md: Short-term items updated

[0.1.0-rc.2] — 2026-07-22

Added

• SSE structural family classification (sse_family) on all 266,732 entries: 12 classes (garnet, NASICON, argyrodite, LGPS_type, LISICON, anti_perovskite, perovskite, halide, borohydride, sulfide, oxide, none)
• mobile_ion field standardized across all entries (Li/Na/Mg presence-based, fixing prior logic that picked up Al/Ca/K as carriers)
• ssb_screening schema block on all 266,732 entries including computed electrochemical stability windows: stability_window_low_V, stability_window_high_V, window_width_V, interfacial_reaction_energy_vs_Li_eV_atom, passivating_interphase (39,706 entries with windows computed via grand potential scan, 1,814 with ≥0.5V width)
• sse_candidate_score: composite score (10 base for known SSE family + 1 per gate passed), ranges 10–12 in current release
• docs/ssb_strategic_roadmap.md: comprehensive literature-backed strategic plan (~20 references) covering CAVD → BVSE → MLIP-NEB → DFT-NEB pipeline, schema additions, tier expansion, and phased implementation schedule
• docs/sse_readiness.md: strategic update section referencing roadmap
• scripts/compute_electrochemical_windows.py: self-contained convex-hull-based stability window computation from dataset's own formation energies (no MP API dependency), with safety guards (--dry-run, --output)

Fixed

• mobile_ion was picking up arbitrary high-fraction elements (Al, Ca, K, Zn) instead of Li/Na/Mg — 115,876 entries corrected to proper Li/Na/Mg/None logic
• PhaseDiagram construction: added make_terminal_entries() with standard PBE reference energies for gas corrections (O₂, N₂, F₂, Cl₂, H₂), enabling hull building for all 31,025 chemical systems (was silently failing with "Missing terminal entries")

Changed

• Version: 0.1.0-rc.1 → 0.1.0-rc.2
• ROADMAP.md: restructured around 4-phase SSB-specific plan superseding generic enhancements
• README.md: updated SSE disclaimer, Properties table (SSE Family, Mobile Ion), Quick Start examples for new fields, version badges, documentation list
• KNOWN_ISSUES.md: garnet count updated 23→41, composition-heuristic caveat added

[0.1.0-rc.1] — 2026-07-22

Added

• Per-entry license field (CC-BY-4.0 / CC0-1.0 / OQMD-noncommercial) for programmatic filtering
• LICENSE_BREAKDOWN.md documenting multi-source license terms and commercial-safe subset
• Baseline benchmark results: RF+Ridge ensemble across 4 splits × 2 tier configurations (8 experiments)
• src/evaluation/metrics.py module with standardized compute_metrics()
• MODEL_LEADERBOARD.md with full results table and tiering validation analysis
• Battery methodology doc (docs/battery_methodology.md) with family relevance justification
• Related work analysis (docs/related_work.md) positioning against LeMat-Traj, Matbench, JARVIS
• Paper outline (docs/paper_outline.md) for NeurIPS D&B / Scientific Data submission

Changed

• Version: 0.0.0 → 0.1.0-rc.1
• README.md license badge: "CC BY 4.0" → "MULTIPLE" (links to LICENSE_BREAKDOWN.md)
• LICENSE file: shortened to redirect to LICENSE_BREAKDOWN.md for per-source terms
• DATASET_CARD.md: added license warning section, license field documentation
• CITATION.cff: version bumped, license explanation added
• pyproject.toml: version bumped to 0.1.0-rc.1
• KNOWN_ISSUES.md: removed resolved items (Docker, pyproject.toml), added license complexity note
• benchmark/evaluate.py: fixed import paths, DATASET_PATH, SPLITS_DIR resolution

Fixed

• Missing src/evaluation/metrics.py module (evaluate.py was importing from non-existent path)
• License conflict: blanket "cc-by-4.0" tag on HF page while 64.4% of entries are OQMD non-commercial

[0.0.0] — 2026-07-21

Added

• OQMD symmetry pass: 171,764/171,780 space groups computed via spglib
• OQMD volume repair: 47,807 entries with extracted volume from structure_json
• OQMD density repair: 47,807 entries with computed density from elements + volume
• JARVIS volume extraction: 25,673 entries with volume from structure_json
• Strict Gold definition: 11 total gates (8 base + G9 provenance + G10 quality ≥ 80 + G11 no defects)
• Provenance tracking: checksum, repair history, tier gates per entry
• Cross-source agreement study: 11,741 MP↔JARVIS overlapping formulas quantified
• Quality score calibration: monotonic improvement proven across 6 metrics
• Dataset census: 221 space groups, element frequencies, outlier detection
• Per-source reports: MP, OQMD, JARVIS strengths, weaknesses, biases
• Per-family reports: 10 families with battery relevance assessments
• Battery subset: 82,925 entries (7 battery families)
• Electrolyte subset: 41,665 entries (strict Gold, no OQMD)
• Four benchmark split types: random, composition, family, chemistry held-out
• Evaluation runner with baseline results
• This CHANGELOG

Changed

• Gold tier: 67,174 → 96,242 entries (+29,068 OQMD entries unblocked by symmetry pass)
• Strict Gold: 55,944 → 56,966 entries (G11 defects now zero)

Fixed

• OQMD coordinate artifact: 137,405 entries re-loaded with coords_are_cartesian=False
• OQMD space_group: None → 171,764 computed (was blocking Gold tier)
• OQMD volume: 47,807 zero → all populated from structure_json
• OQMD density: 47,807 zero → all computed from elements + volume
• JARVIS volume: 25,673 zero → all populated from structure_json

Removed

• 31,997 duplicate entries (21,140 groups) removed during dedup

Known Issues

• 39,276 base Gold entries have quality 70-79 (passes base Gold but not Strict Gold G10)
• JARVIS entries missing energy_above_hull (100%, 25,673 entries) — fundamental limitation
• Garnet family only 23 entries — insufficient for ML training
• 16 OQMD entries where spglib failed to find space group

[v2.0] — 2026-07-20

Changed

• Initial multi-source integration (MP + OQMD + JARVIS)
• Quality scoring v2 with 5 sub-scores

[v1.0] — 2026-07-18

Added

• Initial release with MP-only dataset
• Basic validation and tiering