Crystal Generation on LeMat-GenBench (MP20)
97.2ValidityCrystalite
Evaluation results
| Method | Links | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CrystaliteRelaxation status=Pre-Relaxed2026.04 | 97.2 | 95.8 | 53.2 | — | 0.0905 | 0.132 | 12.7 | 1.5 | 51.6 | 22.6 | — | — | — | — | |
| CDVAESystem Type=DF, Inference Steps=100, Parameter Count=4.9M2026.05 | 96.92 | 96.88 | 93.16 | — | — | — | — | — | 2.92 | 2.24 | 0.513 | 0.017 | 2.049 | 91.47 | |
| OMatGRelaxation status=Pre-Relaxed2026.04 | 96.4 | 95.2 | 51.2 | — | 0.0956 | 0.0759 | 11.6 | 1 | 49.8 | 18 | — | — | — | — | |
| CrysLLMGenSystem Type=AR+DF, Inference Steps=900, tau (τ)=1.0, P=0.7, Parameter Count=7B2026.05 | 96.16 | 83.88 | 35 | — | — | — | — | — | 35.24 | 1.24 | 0.4922 | 0.0055 | 8.421 | 679.11 | |
| DiffCSPSystem Type=DF, Inference Steps=1000, Parameter Count=12.3M2026.05 | 96.12 | 95.32 | 68.76 | — | — | — | — | — | 27.04 | 7.72 | 0.4575 | 0.0045 | 0.664 | 8.6 | |
| MatterGenSystem Type=DF, Inference Steps=1000, Parameter Count=44.6M2026.05 | 96.12 | 95.72 | 71.24 | — | — | — | — | — | 31.6 | 14.72 | 0.4356 | 0.0057 | 11.243 | 76.38 | |
| PLaID++# Params=7B, Relaxation=True2026.02 | 96 | 77.8 | 24.2 | 0.5 | 0.09 | 0.13 | 12.4 | 100 | 60.7 | 7.6 | — | — | — | — | |
| PLaID++Relaxation status=Pre-Relaxed2026.04 | 96 | 77.8 | 24.2 | — | 0.0854 | 0.1286 | 12.4 | 1 | 60.7 | 7.6 | — | — | — | — | |
| MatterGen# Params=47M, Relaxation=True2026.02 | 95.7 | 95.1 | 70.5 | 0.7 | 0.18 | 0.39 | 2 | 20 | 33.4 | 15 | — | — | — | — | |
| DiffCSP# Params=12M, Relaxation=False2026.02 | 95.7 | 94.8 | 66.2 | 0.64 | 0.28 | 0.59 | 2.3 | 10 | 29.8 | 8.5 | — | — | — | — | |
| MatterGenRelaxation status=Pre-Relaxed2026.04 | 95.7 | 95.1 | 70.5 | — | 0.1834 | 0.3878 | 2 | 0.2 | 33.4 | 15 | — | — | — | — | |
| DiffCSPRelaxation status=Non-Pre-Relaxed2026.04 | 95.7 | 94.8 | 66.2 | — | 0.2747 | 0.3794 | 2.3 | 0.1 | 29.8 | 8.5 | — | — | — | — | |
| DiffCSP++# Params=12M, Relaxation=False2026.02 | 95.3 | 95.1 | 62 | 0.52 | 0.41 | 0.69 | 1 | 20 | 26.4 | 5 | — | — | — | — | |
| DiffCSP++Relaxation status=Non-Pre-Relaxed2026.04 | 95.3 | 95.1 | 62 | — | 0.4093 | 0.6933 | 1 | 0.2 | 26.4 | 5 | — | — | — | — | |
| WyFormer-DFT# Params=8B, Relaxation=True2026.02 | 95.2 | 95 | 66.4 | 0.67 | 0.27 | 0.42 | 3.7 | 40 | 24.8 | 7.8 | — | — | — | — | |
| WyFormer-DFTRelaxation status=Pre-Relaxed2026.04 | 95.2 | 95 | 66.4 | — | 0.2708 | 0.4173 | 3.7 | 0.4 | 24.8 | 7.8 | — | — | — | — | |
| Jointly trained ZATOM-1-L# Params=160M, Relaxation=False2026.02 | 95 | 90.4 | 3.7 | 0.87 | 0.09 | 0.14 | 3.1 | 4 | 71.5 | 0.64 | — | — | — | — | |
| Jointly trained ZATOM-1-XL# Params=300M, Relaxation=False2026.02 | 94.9 | 90.1 | 4.8 | 0.91 | 0.11 | 0.16 | 3.3 | 0 | 64.3 | 0.36 | — | — | — | — | |
| WyFormer# Params=8B, Relaxation=True2026.02 | 93.4 | 93 | 66.4 | 0.43 | 0.5 | 0.81 | 0.5 | 10 | 15.7 | 1.9 | — | — | — | — | |
| WyFormerRelaxation status=Pre-Relaxed2026.04 | 93.4 | 93 | 66.4 | — | 0.4988 | 0.8121 | 0.5 | 0.1 | 15.7 | 1.9 | — | — | — | — | |
| DiffCSP++System Type=DF, Inference Steps=1000, Parameter Count=12.3M2026.05 | 93.12 | 92.84 | 68.36 | — | — | — | — | — | 15.48 | 2.76 | 0.2251 | 0.0053 | 2.143 | 77.64 | |
| SGEquiDiffSystem Type=AR+DF, Inference Steps=1000, tau (τ)=1.0, P=1.0, Parameter Count=5.5M2026.05 | 92.64 | 91.36 | 56.16 | — | — | — | — | — | 26.12 | 3.4 | 0.2119 | 0.0058 | 0.657 | 19.32 | |
| Jointly trained ADiT# Params=180M, Relaxation=False2026.02 | 90.6 | 87.8 | 26 | 0.73 | 0.33 | 0.38 | 0.4 | 0 | 36.5 | 1 | — | — | — | — | |
| ADiTRelaxation status=Non-Pre-Relaxed2026.04 | 90.6 | 87.8 | 26 | — | 0.3333 | 0.3794 | 0.4 | 0 | 36.5 | 1 | — | — | — | — | |
| FlowMMSystem Type=FM, Inference Steps=250, Parameter Count=12.3M2026.05 | 90.6 | 90.52 | 70.44 | — | — | — | — | — | 15.12 | 2.36 | 0.4294 | 0.006 | 0.098 | 4.15 | |
| Jointly trained ZATOM-1# Params=80M, Relaxation=False2026.02 | 88.5 | 84.4 | 8.1 | 0.84 | 0.19 | 0.21 | 2.7 | 4 | 51.8 | 0.36 | — | — | — | — | |
| LLaMat2-CIF# Params=7B, Relaxation=False2026.02 | 84.4 | 81.4 | 30 | 0.47 | 0.44 | 0.54 | 0.7 | 10 | 34.7 | 2.1 | — | — | — | — | |
| PRISMatSystem Type=AR+FM, Inference Steps=250, tau (τ)=0.7, P=0.9, Parameter Count=24.5M2026.05 | 82.28 | 77.44 | 68.8 | — | — | — | — | — | 9.72 | 1.92 | 0.4818 | 0.0148 | 0.22 | 11.45 | |
| FlowLLMSystem Type=AR+FM, Inference Steps=250, tau (τ)=0.7, P=0.9, Parameter Count=70B2026.05 | 77.8 | 74.8 | 45.2 | — | — | — | — | — | 2.2 | 0.04 | 0.5316 | 0.0033 | 4.009 | 10,022.5 | |
| SymmCD# Params=12M, Relaxation=False2026.02 | 73.4 | 73 | 47 | 0.02 | 0.88 | 0.87 | 1.4 | 10 | 18.6 | 2.4 | — | — | — | — | |
| SymmCDRelaxation status=Non-Pre-Relaxed2026.04 | 73.4 | 73 | 47 | — | 0.8761 | 0.872 | 1.4 | 0.1 | 18.6 | 2.4 | — | — | — | — | |
| MP20-only ZATOM-1# Params=80M, Relaxation=False2026.02 | 73.2 | 70.4 | 21 | 0.53 | 0.44 | 0.42 | 0.6 | 0 | 32.7 | 0.2 | — | — | — | — | |
| Crystalformer# Params=5M, Relaxation=False2026.02 | 69.9 | 69.4 | 31.8 | 0.17 | 0.7 | 0.66 | 1.4 | 0 | 28.8 | 3.1 | — | — | — | — | |
| CrystalFormerRelaxation status=Non-Pre-Relaxed2026.04 | 69.9 | 69.4 | 31.8 | — | 0.7039 | 0.6585 | 1.4 | 0 | 28.8 | 3.1 | — | — | — | — | |
| SymmCDSystem Type=DF, Inference Steps=1000, Parameter Count=60.4M2026.05 | 61.48 | 60.84 | 38.76 | — | — | — | — | — | 16.56 | 2.72 | 0.2192 | 0.0029 | 0.543 | 19.96 | |
| Crystal-GFN# Params=1M, Relaxation=False2026.02 | 51.7 | 51.7 | 51.7 | 1.3 | 2.09 | 1.87 | 0 | 0 | 0 | 0 | — | — | — | — | |
| Crystal-GFNRelaxation status=Non-Pre-Relaxed2026.04 | 51.7 | 51.7 | 51.7 | — | 2.0858 | 1.8665 | 0 | 0 | 0 | 0 | — | — | — | — | |
| LLaMat3-CIF# Params=8B, Relaxation=False2026.02 | 15.4 | 15.2 | 10.5 | 0.74 | 1.71 | 1.01 | 0.1 | 0 | 2.1 | 0.2 | — | — | — | — |