Crystal Generation on MPTS-52
13StabilityMiAD
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| MiADStability Estimator=CHGNet, Energy hull threshold=Ehull < 0.0, Nm=57, Number of sampled crystals=10000, Training epochs=6k2025.11 | 13 | 76.2 | 9.9 | |
| MiAD-WRNAStability Estimator=CHGNet, Energy hull threshold=Ehull < 0.0, Nm=Natoms + k (+5 avg), Number of sampled crystals=100002025.11 | 13 | 70.9 | 9.2 | |
| DiffCSPStability Estimator=CHGNet, Energy hull threshold=Ehull < 0.0, Number of sampled crystals=10000, Training epochs=6k2025.11 | 11.8 | 69.9 | 8.2 | |
| MiADStability Estimator=eq-V2, Energy hull threshold=Ehull < 0.0, Nm=57, Number of sampled crystals=10000, Training epochs=6k2025.11 | 5.7 | 55.6 | 3.2 | |
| MiAD-WRNAStability Estimator=eq-V2, Energy hull threshold=Ehull < 0.0, Nm=Natoms + k (+5 avg), Number of sampled crystals=100002025.11 | 5.6 | 44.1 | 2.5 | |
| DiffCSPStability Estimator=eq-V2, Energy hull threshold=Ehull < 0.0, Number of sampled crystals=10000, Training epochs=6k2025.11 | 4.3 | 37.2 | 1.6 |