MatterGen (MP-20)
MatterGen — Crystal Generation
Base checkpoint trained on MP-20 subset (45,231 structures, ≤20 atoms).
Sources
Performance Metrics
| Metric | Value | Description |
|---|---|---|
| Structure Validity | 100% | No atom-atom distances < 0.5 Å |
| Composition Validity | 84.5% | Valid by SMACT |
| Uniqueness | 99.8% | Non-duplicate structures |
| Novelty | 76.0% | Not in MP2020 reference |
| Stability Rate | 47.1% | E_above_hull < 0.1 eV/atom |
| S.U.N. Rate | 25.8% | Stable + Unique + Novel |
| Avg E_above_hull | 0.201 eV/atom | Mean energy above convex hull |
| Avg RMSD | 0.147 Å | Displacement from DFT relaxation |
Test Set
MP2020correction (Materials Project, ≤20 atoms)
Notes
Smaller training set than Alex-MP. Higher novelty (76% vs 62%) but lower stability (47% vs 73%) — the larger training set produces more physically grounded structures.