MatterGen Base (Alex-MP)
MatterGen — Crystal Generation
Unconditional generation trained on the full Alex-MP dataset (608k stable materials).
Performance Metrics
| Metric | Value | Description |
|---|---|---|
| Structure Validity | 100% | No atom-atom distances < 0.5 Å or volume < 0.1 ų |
| Composition Validity | 88.5% | Valid by SMACT charge neutrality check |
| Uniqueness | 99.9% | Fraction of non-duplicate structures in batch |
| Novelty | 61.6% | Fraction not found in MP2020 training reference |
| Stability Rate | 73.3% | E_above_hull < 0.1 eV/atom (MP2020 convex hull) |
| S.U.N. Rate | 38.9% | Stable + Unique + Novel (the key composite metric) |
| Avg E_above_hull | 0.075 eV/atom | Mean energy above convex hull |
| Avg RMSD | 0.063 Å | Mean displacement from DFT-relaxed geometry |
Model Comparison
| Model | S.U.N. | Stable | Novel | Unique | RMSD (Å) | E_hull (eV) |
|---|---|---|---|---|---|---|
| MatterGen (Alex-MP) | 38.9% | 73.3% | 61.6% | 99.9% | 0.063 Å | 0.075 |
| MatterGen (MP-20) | 25.8% | 47.1% | 76.0% | 99.8% | 0.147 Å | 0.201 |
| DiffCSP (MP-20) | 20.1% | 41.3% | 75.8% | 99.4% | 0.413 Å | 0.189 |
| CDVAE | 18.3% | 24.3% | 92.3% | 99.9% | 0.479 Å | 0.243 |
| P-G-SchNet | — | — | — | — | — | — |
S.U.N. = Stable + Unique + Novel. Stability threshold: E_above_hull < 0.1 eV/atom (MP2020 convex hull). Source: MatterGen GitHub benchmark JSONs.
Test Set
MP2020correction convex hull reference (Materials Project)
Notes
Primary checkpoint trained on Alex-MP. S.U.N. rate is 2.1x higher than the next best model (DiffCSP at 18.3%). RMSD is 7.6x lower than CDVAE (0.479 Å), indicating structures are much closer to local energy minima.