ab initio generation on Perov-5
100Structural ValidityCDVAE
Evaluation Results
| Method | Links | |||||||
|---|---|---|---|---|---|---|---|---|
| CDVAE2023.07 | 100 | 98.59 | 99.45 | 98.46 | 0.1258 | 0.0264 | 0.0628 | |
| DiffCSP2023.07 | 100 | 98.85 | 99.74 | 98.27 | 0.111 | 0.0263 | 0.0128 | |
| G-SchNet2023.07 | 99.92 | 98.79 | 0.18 | 0.23 | 1.625 | 4.746 | 0.0368 | |
| P-G-SchNet2023.07 | 79.63 | 99.13 | 0.37 | 0.25 | 0.2755 | 1.388 | 0.4552 | |
| Cond-DFC-VAE2023.07 | 73.6 | 82.95 | 73.92 | 10.13 | 2.268 | 4.111 | 0.8373 | |
| FTCP2023.07 | 0.24 | 54.24 | 0 | 0 | 10.27 | 156 | 0.6297 |