ab initio generation on MP-20
100Structural ValidityCDVAE
Evaluation Results
| Method | Links | |||||||
|---|---|---|---|---|---|---|---|---|
| CDVAE2023.07 | 100 | 86.7 | 99.15 | 99.49 | 0.6875 | 0.2778 | 1.432 | |
| DiffCSP2023.07 | 100 | 83.25 | 99.71 | 99.76 | 0.3502 | 0.1247 | 0.3398 | |
| G-SchNet2023.07 | 99.65 | 75.96 | 38.33 | 99.57 | 3.034 | 42.09 | 0.6411 | |
| P-G-SchNet2023.07 | 77.51 | 76.4 | 41.93 | 99.74 | 4.04 | 2.448 | 0.6234 | |
| FTCP2023.07 | 1.55 | 48.37 | 4.72 | 0.09 | 23.71 | 160.9 | 0.7363 |