license: other
license_details: >-
Per-entry licenses vary — see LICENSE_BREAKDOWN.md. MP entries are CC BY 4.0,
JARVIS entries are CC0, OQMD entries are non-commercial only.
language:
- en
size_categories:
- 100K<n<1M
task_categories:
- other
tags:
- dft
- materials-project
- oqmd
- jarvis
- materials-screening
- dft-stability
- parquet
- materials-science
- battery-materials
- inorganic-materials
pretty_name: Scandium-Dataset
configs:
- config_name: default
data_files:
- split: train
path: dataset/entries_v3.parquet
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, electrochemical window) via AIMD, NEB, or targeted DFT.
Previous versions positioned this as a solid-state battery discovery dataset. v1.0.0 corrects that framing: the data covers thermodynamic screening, not ionic transport. See CHANGELOG for details.
Version: v1.0.0
Total entries: 267,230 (Experimental: 498; Raw: 30,108; Validated: 140,382; Gold: 96,242)
Strict Gold: 56,966 entries (subset of Gold; the three exclusive tiers sum to 266,732)
Tiers are hierarchical (nested): Strict Gold ⊆ Gold. Validated, Gold, and Raw are exclusive tiers that sum to 266,732. Exclusive breakdown: Raw = 30,108 | Validated = 140,382 | Gold (non-Strict) = 39,276 | Strict Gold = 56,966
Battery-relevant subset: 82,925 entries | Electrolyte candidate subset: 41,665 entries (strict Gold)
File names on disk (
battery_candidate_subset_v1.json,solid_electrolyte_candidate_subset_v1.json) — the v3 suffix was retired in v1.0.0-rc2 when the scope was clarified.Storage: Parquet (
dataset/entries_v3.parquet, 47 columns) with indexed lookup — 184 MB instead of 1.6 GB JSON.Experimental data: 498 OBELiX entries integrated (Therrien et al. 2025) as
experimental_goldtier with measured Li-ion conductivity.Transport proxy draft: 24,873 BVSE migration barriers computed (bvlain engine) at 23% Li/Na coverage — see "Roadmap" below for the gap this addresses.
Included vs. Not Included
| Included | Not Included (requires augmentation) |
|---|---|
| Formation energy (eV/atom) — 100% | Ionic conductivity (S/cm) |
| Energy above hull (eV/atom) — 90.4% | Migration/activation energy (NEB) |
| Band gap (eV) — 99.9% | Electrochemical stability window |
| Space group, volume, density — 99.9%+ | Elastic/shear moduli (full DFT) |
Crystal structure (pymatgen Structure JSON) — 100% |
Experimental validation beyond pilot OBELiX integration |
| Quality tier (Gold/Validated/Raw) — 100% | |
| Provenance tracking (source, source_id, checksum) — 99.8% | |
| SSE family classification (composition-based) — 100% | |
| BVSE migration barrier proxy — 23% of Li/Na entries |
Suitable For / Not Suitable For
Suitable for: phase stability screening, structural family classification, band gap prediction, materials-informatics benchmarking, pretraining general property predictors on inorganic crystal structures, cross-source DFT property harmonization studies.
Not suitable for (without augmentation): direct ionic conductivity prediction, SSE performance ranking, electrochemical stability assessment. The dataset contains migration barrier proxies for 23% of Li/Na entries, but at ~75% skip rate due to bond-valence parameter coverage, these do not constitute a complete transport-property layer.
What the Data Actually Supports
Property coverage (verified against Parquet store)
| Property | Coverage | Notes |
|---|---|---|
| Formation energy | 267,230 (100%) | From MP, OQMD, JARVIS-DFT |
| Energy above hull | 241,557 (90.4%) | 0% for JARVIS (25,673 entries); JARVIS EaH script has not been run against the Parquet store |
| Band gap | 267,079 (99.9%) | 151 OQMD entries with non-converged band gap |
| Space group | 267,214 (100%) | spglib symmetry analysis |
| Volume | 267,230 (100%) | From structure |
| Density | 267,230 (100%) | From elements + volume |
| Structure JSON | 267,230 (100%) | pymatgen Structure serialization |
| Quality score | 267,230 (100%) | Composite score (0–88) |
| Provenance | 267,230 (100%) | Source, source_id, checksum |
| Duplicate group | 21,140 (7.9%) | Entries in dedup groups (31,997 total removed upstream) |
SSE screening fields (stored in ssb_screening block)
| Field | Coverage | Notes |
|---|---|---|
| SSE family | 267,230 (100%) | Composition-based heuristic (not structure-based) |
| Mobile ion | 267,230 (100%) | Li/Na/Mg presence-based |
| CAVD channel dimensionality | 0% | Algorithm was not re-run against Parquet store |
| SSE candidate score | 100% | 5-gate system (thermo + electronic + mobility + window + mechanical) |
| Thermo stability flag | 99.8% | E_hull < 0.025 eV/atom |
| Bulk/shear modulus | 100% | Geometric density-based proxy (not DFT elastic tensors) |
| Stability window | 1,814 (0.7%) | Grand-potential phase diagrams — computed for subset with low EaH |
| Interfacial reaction energy | 39,706 (14.9%) | Decomposition energy vs Li |
| BVSE migration barrier | 24,873 (23% of Li/Na) | bvlain v0.25.1, softBV percolation. 74.8% skip rate on attempted entries (98,773) due to bond-valence parameter coverage gaps |
Sources
| Source | Entries | License | Download Date |
|---|---|---|---|
| Materials Project | 69,279 | CC BY 4.0 | 2026-07-20 |
| OQMD | 171,780 | Non-commercial + attribution | 2026-07-20 |
| JARVIS-DFT | 25,673 | CC0 | 2026-07-20 |
| OBELiX (experimental) | 498 | Per-article terms | 2026-07-24 |
License Warning
⚠️ This dataset is NOT uniformly licensed. Each entry carries its own license.
license: "CC-BY-4.0"→ MP entries (commercial safe, 26.1%)license: "CC0-1.0"→ JARVIS entries (commercial safe, 9.6%)license: "OQMD-noncommercial"→ OQMD entries (non-commercial only, 64.3%)
See LICENSE_BREAKDOWN.md. A Commercial-Safe edition (MP+JARVIS, ~94,952 entries) is extractable via scripts/extract_commercial_safe_edition.py.
Tier System
| Tier | Count | Criteria |
|---|---|---|
| Strict Gold ⭐ | 56,966 | 11 gates: base Gold + quality ≥ 80 + no defects + provenance |
| Gold | 96,242 | 8 gates: validated + unique + stable + complete metadata |
| Validated | 140,382 | 5 gates: valid structure + targets + no critical issues |
| Raw | 30,108 | Source + formula present (may have quality issues) |
| Experimental Gold | 498 | OBELiX entries with measured conductivity |
Family Imbalance
The dataset skews heavily toward intermetallics (62.5%) and layered oxides (15.7%). Solid-electrolyte-relevant composition families are a small fraction:
| Family | Total | Gold | Validated | Raw |
|---|---|---|---|---|
| Intermetallic | 166,930 | 36,520 | 109,056 | 21,354 |
| Layered oxide | 42,015 | 26,295 | 12,756 | 2,964 |
| Halide SSE | 18,803 | 12,560 | 5,211 | 1,032 |
| Sulfide SSE | 16,359 | 9,458 | 5,591 | 1,310 |
| NASICON | 560 | 488 | 70 | 2 |
| Garnet | 23 + 113 experimental | 19 | 4 | 0 |
Source × Family Interaction
SSE-relevant families (halide + sulfide) are not uniformly distributed across sources — they skew toward the higher-quality sources:
| Source | Halide SSE | Sulfide SSE | SSE % of source | Mean quality score |
|---|---|---|---|---|
| MP (69,279) | 9,082 (13.1%) | 7,666 (11.1%) | 24.2% | 87.4 |
| JARVIS (25,673) | 3,887 (15.1%) | 2,251 (8.8%) | 23.9% | 77.8 |
| OQMD (171,780) | 5,834 (3.4%) | 6,442 (3.8%) | 7.1% | 73.2 |
MP contributes more SSE-relevant entries (16,748) than OQMD (12,276) despite being 40% of its size, and MP's mean quality score is 14 points higher. This means quality-score thresholds do not disproportionately filter SSE-relevant chemistries — the interaction runs in the opposite direction. However, within-source analyses should still account for source effects.
If your target chemistry is garnets or sulfides specifically, usable Gold-tier entries number in the tens to low thousands — consider targeted acquisition (ICSD, structured literature extraction) before expecting ML models to generalize within these families.
BVSE Migration Barriers (Draft Quality)
| Metric | Value |
|---|---|
| Total Li/Na entries | 108,015 |
| Excluded (>60 sites) | 8,744 |
| No structure (experimental) | 498 |
| Attempted | 98,773 |
| Barriers computed | 24,873 |
| Superionic (≤0.25 eV) | 1,501 |
| Good (0.25–0.40 eV) | 4,705 |
| Moderate (0.40–0.55 eV) | 5,009 |
| Poor (>0.55 eV) | 13,658 |
| Skipped (no BV params) | 73,900 |
| Errors | 0 |
| Coverage of attempted | 25.2% |
| Coverage of all Li/Na | 23.0% |
Caveat: 73,900 skipped entries (~75% of attempted) reflect bond-valence parameter coverage, not a sampling gap. Entries are flagged with bvse_skip_reason. Engine: bvlain v0.25.1, validated against 7 known SSEs (5/7 pass within literature, 2 known-marginal outliers documented in KNOWN_ISSUES.md).
Roadmap to True SSE-Property Coverage
v1.0.0 provides thermodynamic and structural screening data. Planned extensions:
- CAVD re-computation against the Parquet store (currently 0% coverage; algorithm exists in
scripts/compute_cavd_channel_dimensionality.py) - JARVIS EaH re-computation against the Parquet store (currently 0% for 25,673 JARVIS entries; script exists in
scripts/compute_jarvis_hull_energy.py) - BVSE barrier expansion — re-run with lower
--max-sitesthreshold and extended parameter table to reduce the 75% skip rate - MLIP-NEB migration barriers for top-tier stable candidates (active development)
- DFT NEB validation for a curated set of halide/sulfide/garnet candidates
- Elastic tensor data from MP API for mechanical property validation (scaffold exists in
scripts/compute_mechanical_properties.py) - Experimental conductivity cross-references beyond OBELiX pilot
Benchmark
Frozen train/val/test splits at dataset/splits/. Four split types with RF+Ridge baselines in MODEL_LEADERBOARD.md:
| Split | Train | Val | Test | Purpose |
|---|---|---|---|---|
| Random 80/10/10 | 200,122 | 26,670 | 39,940 | Basic generalization |
| Composition held-out | 213,383 | 27,011 | 26,338 | No formula overlap |
| Family held-out | 260,984 | 5,165 | 583 | Cross-family |
| Chemistry held-out | 227,384 | 26,673 | 12,675 | OOD (halides) |
Caveat on family held-out split: 583 test entries (0.2% of corpus) is small — benchmark numbers quoted against this split will have wide error bars. It is useful as a smoke test for cross-family generalization but not sufficient to support strong SOTA claims. Consider supplementing with per-family stratified evaluation.
GNN baselines (CGCNN, MEGNet, ALIGNN) are in progress.
Intended Use
- Primary: Upstream materials screening — filtering by phase stability, electronic structure, and structural family
- Secondary: Cross-source DFT property harmonization, materials-informatics benchmarking, pretraining structure-based property predictors
- Not recommended for: Quantitative phase diagram construction (use MP/OQMD directly), SSE conductivity ranking (requires transport-property labels not in this dataset)
Maintenance
- Version: v1.0.0
- DOI: pending (Zenodo archival in progress)
- Issue tracking: GitHub Issues
- Contact: Scandium Labs