| # Limitations |
|
|
| ## Known Issues |
|
|
| ### 1. 39,276 Gold entries below Strict Gold threshold |
| 39,276 base Gold entries have quality scores 70-79. They pass the base Gold |
| gate (≥70) but not Strict Gold (≥80). These entries are: |
| - Mostly OQMD (recently promoted to Gold by symmetry pass) |
| - Have valid structures and complete metadata |
| - But lack the metadata completeness needed for higher scores |
|
|
| ### 2. JARVIS missing energy_above_hull (100%) |
| All 25,673 JARVIS entries lack energy_above_hull. This is a fundamental |
| limitation — JARVIS does not compute convex hull energies. These entries: |
| - Cannot contribute to EaH prediction tasks |
| - Are still valid for FE and BG prediction |
| - Can still achieve Gold tier (Gate 7 passes with null EaH) |
|
|
| ### 3. Garnet family: 23 entries |
| Only 23 garnet-type solid electrolytes (LLZO, etc.) in the dataset. This is |
| insufficient for ML training. Garnet-specific models are not feasible with |
| current data. |
|
|
| ### 4. 16 OQMD entries without space group |
| Spglib failed to find a space group for 16 OQMD entries. These remain in |
| Validated/Raw tier — cannot enter Gold without space group. |
|
|
| ### 5. No experimentally validated entries |
| All entries are DFT-computed. No experimental validation is included. The |
| quality score measures DFT self-consistency, not experimental accuracy. |
|
|
| ### 6. No battery-specific properties |
| The dataset does not include: |
| - Ionic conductivity |
| - Migration barriers |
| - Electrochemical stability windows |
| - Interface compatibility metrics |
|
|
| These are planned for future releases. |
|
|
| ### 7. Source imbalance |
| OQMD dominates at 64.4%. Models trained on the full dataset may be biased |
| toward OQMD's distribution of structures and properties. |
|
|
| ## Known Non-issues |
|
|
| These were flagged during development and are now resolved: |
| - OQMD space group missing → computed (171,764/171,780) |
| - OQMD volume = 0 → all fixed (47,807 entries) |
| - OQMD density = 0 → all computed (47,807 entries) |
| - JARVIS volume = 0 → all extracted (25,673 entries) |
| - OQMD coordinate artifact → repaired (137,405 entries) |
|
|
| ## Intended Use |
|
|
| ✅ Materials property prediction (FE, EaH, BG) |
| ✅ Battery materials screening |
| ✅ Cross-source DFT comparison studies |
| ✅ Representation learning pre-training |
| ✅ Transfer learning to experimental data |
|
|
| ## Not Intended Use |
|
|
| ❌ Predicting properties not in the dataset |
| ❌ Modelling without acknowledging known limitations |
| ❌ Claiming experimental accuracy for DFT-predicted properties |
| ❌ Using without citation |
|
|
