Material generation on MP-20 (test)
8.21SUN RateCrystalDiT
Evaluation results
| Method | Links | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CrystalDiTSymmetry-aware=No2026.05 | 8.21 | — | — | — | — | — | — | 97.82 | 84.34 | — | 19.94 | 0.94 | 0.67 | 0.23 | 98.25 | 92.1 | 65.1 | |
| DiffCSPSymmetry-aware=No2026.05 | 7.09 | — | — | — | — | — | — | 99.93 | 81.94 | — | 16.84 | 0.85 | 0.4 | 0.24 | 70.6 | 97.35 | 91.1 | |
| DiffCSP++Symmetry-aware=Yes2026.05 | 7.06 | — | — | — | — | — | — | 99.96 | 84.48 | — | 14.11 | 0.06 | 0.04 | 0.11 | 1.97 | 98.27 | 89.8 | |
| ADiTSymmetry-aware=No2026.05 | 6.83 | — | — | — | — | — | — | 99.56 | 90.44 | — | 15.8 | 0.95 | 0.7 | 0.09 | 99.01 | 88.23 | 48.6 | |
| SymmCDSymmetry-aware=Yes2026.05 | 6.78 | — | — | — | — | — | — | 92.74 | 81.53 | — | 11.87 | 0.1 | 0.13 | 1.17 | 1.82 | 98.63 | 92.7 | |
| SymADiTSymmetry-aware=Yes2026.05 | 5.53 | — | — | — | — | — | — | 96.5 | 88.23 | — | 13.82 | 0.07 | 0.04 | 0.22 | 1.67 | 87.42 | 54.6 | |
| FlowMMSymmetry-aware=No2026.05 | 5.33 | — | — | — | — | — | — | 99.23 | 82.19 | — | 12.44 | 0.91 | 0.35 | 0.23 | 90.93 | 98.52 | 90.9 | |
| ADiTTraining data configuration=Jointly trained (QM9 and MP20), Number of sampled crystals=100002025.03 | 5.3 | 91.92 | — | — | — | — | 15.4 | 99.74 | 92.14 | 81 | 28.2 | — | — | — | — | — | — | |
| SGEquiDiffSymmetry-aware=Yes2026.05 | 5.26 | — | — | — | — | — | — | 99.65 | 84.56 | — | 14.91 | 0.11 | 0.05 | 0.48 | 1.73 | 98.35 | 89.5 | |
| FlowLLMTemperature (T)=0.7, Top-P (P)=0.9, Integration Steps=2502024.10 | 4.92 | 99.94 | 96.95 | 99.82 | 1.14 | 0.15 | 17.82 | — | — | — | — | — | — | — | — | — | — | |
| FlowLLMTemperature (T)=1, Top-P (P)=0.9, Integration Steps=2502024.10 | 4.89 | 99.81 | 99.06 | 99.68 | 0.66 | 0.09 | 10.07 | — | — | — | — | — | — | — | — | — | — | |
| FlowLLMTemperature (T)=0.7, Top-P (P)=1, Integration Steps=2502024.10 | 4.88 | 99.88 | 99.06 | 99.71 | 0.73 | 0.14 | 13.03 | — | — | — | — | — | — | — | — | — | — | |
| FlowLLMTraining data configuration=MP20-only, Number of sampled crystals=100002025.03 | 4.7 | 90.81 | — | — | — | — | 13.9 | 99.94 | 90.84 | 66.9 | 26.3 | — | — | — | — | — | — | |
| ADiTTraining data configuration=MP20-only, Number of sampled crystals=100002025.03 | 4.7 | 90.13 | — | — | — | — | 14.1 | 99.58 | 90.46 | 81.6 | 25.91 | — | — | — | — | — | — | |
| MatterGenSymmetry-aware=No2026.05 | 4.52 | — | — | — | — | — | — | 100 | 83.58 | — | 20.77 | 0.81 | 0.32 | 1.09 | 67.12 | 98.37 | 91.8 | |
| DiffCSPIntegration Steps=10002024.10 | 3.34 | 100 | 99.71 | 99.76 | 0.35 | 0.125 | 5.06 | — | — | — | — | — | — | — | — | — | — | |
| DiffCSPTraining data configuration=MP20-only, Number of sampled crystals=100002025.03 | 3.3 | — | — | — | — | — | 5 | 100 | 83.25 | — | — | — | — | — | — | — | — | |
| FlowMMTraining data configuration=MP20-only, Number of sampled crystals=100002025.03 | 2.8 | 80.3 | — | — | — | — | 4.6 | 96.85 | 83.19 | 30.6 | 22.5 | — | — | — | — | — | — | |
| FlowMMIntegration Steps=10002024.10 | 2.34 | 96.85 | 99.49 | 99.58 | 0.239 | 0.083 | 4.65 | — | — | — | — | — | — | — | — | — | — | |
| CDVAEIntegration Steps=50002024.10 | — | 100 | 99.15 | 99.49 | 0.688 | 0.278 | 1.57 | — | — | — | — | — | — | — | — | — | — | |
| CDVAETraining data configuration=MP20-only, Number of sampled crystals=100002025.03 | — | — | — | — | — | — | 1.6 | 100 | 86.7 | — | — | — | — | — | — | — | — | |
| CrystalLLMModel size=70B, Temperature (T)=0.72024.10 | — | 99.6 | 85.8 | 98.9 | 0.81 | 0.44 | 5.28 | — | — | — | — | — | — | — | — | — | — | |
| FlowLLM-TypesTemperature (T)=0.5, Top-P (P)=0.9, Integration Steps=7502024.10 | — | 99.96 | 96.85 | 99.78 | 0.846 | 0.209 | 8.79 | — | — | — | — | — | — | — | — | — | — | |
| FlowLLM-TypesTemperature (T)=0.9, Top-P (P)=0.9, Integration Steps=7502024.10 | — | 99.88 | 97.18 | 99.76 | 1.14 | 0.2 | 8.95 | — | — | — | — | — | — | — | — | — | — | |
| MatterGen-MPNumber of sampled crystals=10242025.03 | — | — | — | — | — | — | 13 | — | — | 78 | 21 | — | — | — | — | — | — | |
| UniMatTraining data configuration=MP20-only, Number of sampled crystals=100002025.03 | — | — | — | — | — | — | — | 97.2 | 89.4 | — | — | — | — | — | — | — | — |