Structural Relaxation on Catalysis-Hub (test)
0.002Time per structure (s)DBCata
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| DBCataSampling steps=20, Batch Parallel=2562025.12 | 0.002 | 425,640 | 0.0353 | |
| DBCataSampling steps=100, Batch Parallel=2562025.12 | 0.009 | 96,736 | 0.0349 | |
| DBCataSampling steps=20, Batch Parallel=12025.12 | 0.212 | 4,015 | 0.0353 | |
| DBCataSampling steps=100, Batch Parallel=12025.12 | 1.039 | 819 | 0.0349 | |
| UMA-OC20Batch Parallel=12025.12 | 9.777 | 87 | 0.1133 | |
| DFTBatch Parallel=12025.12 | 851.284 | 1 | — |