De novo Crystal Generation on LeMat GenBench
98.6ValidityMCFlow-L
Evaluation Results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| MCFlow-LSize=Large2026.06 | 98.6 | 95.2 | 18.6 | 0.93 | 0.04 | 0.06 | 18.8 | 0.5 | 68.3 | 9.3 | |
| MCFlow-BSize=Base2026.06 | 97.7 | 95.5 | 25.4 | 0.91 | 0.05 | 0.08 | 17.6 | 0.7 | 64.3 | 11.9 | |
| MCFlow-SSize=Small2026.06 | 97.2 | 96.3 | 52.2 | 0.85 | 0.1 | 0.16 | 11.7 | 0.7 | 49.5 | 18.9 | |
| PLaID++2026.06 | 96 | 77.8 | 24.2 | 0.5 | 0.09 | 0.13 | 12.4 | 1 | 60.7 | 7.6 | |
| MatterGen2026.06 | 95.7 | 95.1 | 70.5 | 0.7 | 0.18 | 0.39 | 2 | 0.2 | 33.4 | 15 | |
| WyFormer-DFTRefinement=DFT2026.06 | 95.2 | 95 | 66.4 | 0.67 | 0.27 | 0.42 | 3.7 | 0.4 | 24.8 | 7.8 | |
| WyFormer2026.06 | 93.4 | 93 | 66.4 | 0.43 | 0.5 | 0.81 | 0.5 | 0.1 | 15.7 | 1.9 | |
| ALM Gen2026.06 | 92.2 | 91.3 | 61.5 | 0.44 | 0.09 | 0.2 | 3.6 | 0.8 | 58.7 | 35.2 |