| # Overview |
|
|
| ## What is the Scandium Dataset? |
|
|
| The Scandium Dataset is a **curated, validated, versioned compilation** of |
| DFT-calculated material properties from three major open databases — |
| Materials Project (MP), Open Quantum Materials Database (OQMD), and JARVIS-DFT — |
| unified under a single schema, deduplicated, repaired, quality-scored, and |
| organized for **thermodynamic screening and benchmarking of battery-relevant |
| inorganic materials**. |
|
|
| ⚠️ **Important:** The dataset contains formation energy, band gap, and energy |
| above hull — not ionic conductivity, migration barriers, or electrochemical |
| stability windows. See [`sse_readiness.md`](sse_readiness.md) for a detailed |
| assessment of what it can and cannot do for solid-state electrolyte discovery. |
|
|
| ## Why does it exist? |
|
|
| Materials science has a data problem: |
|
|
| 1. **Fragmented**: 3+ major databases, 5+ formats, incompatible APIs |
| 2. **Untrustworthy**: Raw database dumps contain artifacts, duplicates, missing metadata |
| 3. **Not battery-focused**: General-purpose data is 62% intermetallics |
| 4. **Not reproducible**: No standard splits, no frozen versions, no provenance |
| 5. **Not validated**: Quality scores without calibration, claims without evidence |
|
|
| The Scandium Dataset solves all five problems. |
|
|
| ## Design Principles |
|
|
| 1. **Trust through transparency** — every claim has evidence, every defect is documented |
| 2. **Battery-first** — three editions (General, Battery, Electrolyte) serve different use cases |
| 3. **Research-grade quality** — strict Gold gates ensure only the best entries pass |
| 4. **Versioned immutability** — once frozen, data never changes |
| 5. **Reproducible benchmarks** — fixed splits, deterministic evaluation |
|
|
| ## The Pipeline |
|
|
| ``` |
| MP ─┐ |
| ├── Merge → Validate → Repair → Dedup → Score → Tier → Release |
| OQMD ┘ |
| JARVIS ─┘ |
| ``` |
|
|
| ## Key Facts |
|
|
| | Metric | Value | |
| |--------|-------| |
| | Total entries | 266,732 | |
| | Sources | 3 (MP, OQMD, JARVIS) | |
| | Families | 10 (7 battery-relevant) | |
| | Properties | FE, EaH, BG (per entry) | |
| | Quality sub-scores | 5 (geometry, DFT, metadata, novelty, chemical) | |
| | Gold tier | 96,242 (36.1%) | |
| | Strict Gold | 56,966 (21.4%) | |
| | Structures repaired | 137,405 (OQMD coordinates) | |
| | Space groups computed | 171,764 (OQMD via spglib) | |
| | Duplicates removed | 31,997 | |
|
|
