Crystal Structure Generation on MP-20 (test)
92.1Compositional ValidityADiT Joint
Evaluation results
| Method | Links | |||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ADiT JointSize=DiT-B, Training=Two-stage2026.03 | 92.1 | — | — | — | — | — | — | — | — | 99.7 | 91.9 | — | — | — | — | — | — | — | — | — | — | — | — | |
| ADiT MP20-onlySize=DiT-B, Training=Two-stage2026.03 | 90.5 | — | — | — | — | — | — | — | — | 99.6 | 90.1 | — | — | — | — | — | — | — | — | — | — | — | — | |
| ADiT2026.04 | 90.15 | — | — | — | — | — | — | — | — | — | — | — | — | — | 99.52 | 90.25 | 59.8 | 56.91 | 76.9 | 36.76 | 0.231 | 0.089 | 84.81 | |
| UNITE-SSize=DiT-S, Training=Single-stage2026.03 | 89.9 | 75.7 | — | — | — | — | — | — | — | 99 | 87.9 | — | — | — | — | — | — | — | — | — | — | — | — | |
| MatterGen2026.04 | 83.72 | — | — | — | — | — | — | — | — | — | — | — | — | — | 99.78 | 98.1 | 91.14 | 90.26 | 51.7 | 42.29 | 0.088 | 0.184 | 2,639 | |
| FlowMM2026.04 | 83.15 | — | — | — | — | — | — | — | — | — | — | — | — | — | 93.03 | 97.44 | 85 | 83.99 | 46.05 | 31.64 | 1.389 | 0.075 | 1,560 | |
| DiffCSP2026.04 | 82.1 | — | — | — | — | — | — | — | — | — | — | — | — | — | 99.93 | 96.9 | 89.53 | 87.89 | 50.28 | 38.6 | 0.192 | 0.344 | 237 | |
| Crystaliteoptimized=false2026.04 | 81.94 | — | — | — | — | — | — | — | — | — | — | — | — | — | 99.61 | 95.33 | 79.15 | 77.12 | 70.97 | 48.55 | 0.046 | 0.125 | 22.36 | |
| Crystaliteoptimized=true2026.04 | 81.94 | — | — | — | — | — | — | — | — | — | — | — | — | — | 99.61 | 95.33 | 79.15 | 77.12 | 70.97 | 48.55 | 0.046 | 0.125 | 5.14 | |
| CrystalDiT2026.04 | 67.28 | — | — | — | — | — | — | — | — | — | — | — | — | — | 77.82 | 90.88 | 59.33 | 56.86 | 83.41 | 41.7 | 0.202 | 0.171 | 73.72 | |
| ADiTTraining dataset=MP20, Sample size=10,000 structures2025.10 | — | — | — | — | — | — | 0.0038 | 0.5131 | 0.9402 | — | — | 0.7743 | 0.8841 | 0.8447 | — | — | — | — | — | — | — | — | — | |
| ADiT Tokenizer2026.03 | — | 84.5 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | |
| CDVAETraining dataset=MP20, Sample size=10,000 structures2025.10 | — | — | — | — | — | — | 0.0045 | 0.5032 | 0.9379 | — | — | 0.9717 | 0.9945 | 0.8406 | — | — | — | — | — | — | — | — | — | |
| Chemeleon-DNGTraining dataset=MP20, Sample size=10,000 structures2025.10 | — | — | — | — | — | — | 0.064 | 0.5528 | 0.944 | — | — | 0.9373 | 0.9791 | 0.8565 | — | — | — | — | — | — | — | — | — | |
| Chemeleon2Training dataset=MP20, Sample size=10,000 structures2025.10 | — | — | — | — | — | — | 0.0039 | 0.5384 | 0.9341 | — | — | 0.6807 | 0.7936 | 0.8456 | — | — | — | — | — | — | — | — | — | |
| DiffCSPTraining dataset=MP20, Sample size=10,000 structures2025.10 | — | — | — | — | — | — | 0.0326 | 0.5435 | 0.9446 | — | — | 0.9461 | 0.9771 | 0.8549 | — | — | — | — | — | — | — | — | — | |
| DiffCSP++Training dataset=MP20, Sample size=10,000 structures2025.10 | — | — | — | — | — | — | 0.191 | 0.5389 | 0.944 | — | — | 0.9522 | 0.9806 | 0.8534 | — | — | — | — | — | — | — | — | — | |
| MatterGenTraining dataset=MP20, Sample size=10,000 structures2025.10 | — | — | — | — | — | — | 0.047 | 0.5445 | 0.9441 | — | — | 0.9523 | 0.9838 | 0.8547 | — | — | — | — | — | — | — | — | — | |
| MP20 Testnote=Baseline/Reference set2025.10 | — | — | — | — | — | — | 0.2125 | 0.5481 | 0.9439 | — | — | 0.9434 | 0.994 | 0.8553 | — | — | — | — | — | — | — | — | — |