Crystal Structure Generation on Perov-5
98.58Match Rate (%)DiffCSP
Evaluation results
| Method | Links | ||
|---|---|---|---|
| DiffCSP# of samples=202023.07 | 98.58 | 0.0129 | |
| P-cG-SchNet# of samples=202023.07 | 97.92 | 0.3464 | |
| CDVAE# of samples=202023.07 | 88.2 | 0.0473 | |
| deCIFerevaluation protocol=single-sample, seeds=32025.02 | 85.59 | 0.048 | |
| DiffCSP# of samples=12023.07 | 52.35 | 0.0778 | |
| DiffCSPevaluation protocol=single-sample2025.02 | 52.02 | 0.076 | |
| U-deCIFerevaluation protocol=single-sample, seeds=32025.02 | 51.55 | 0.1113 | |
| CrystaLLM-smallevaluation protocol=single-sample2025.02 | 47.95 | 0.0966 | |
| P-cG-SchNet# of samples=12023.07 | 47.34 | 0.417 | |
| CrystaLLM-largeevaluation protocol=single-sample2025.02 | 46.1 | 0.0953 | |
| CDVAE# of samples=12023.07 | 45.31 | 0.1123 | |
| CDVAEevaluation protocol=single-sample2025.02 | 45.31 | 0.1138 |