Aspirin
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Potential energy prediction | Aspirin | MAE2.468 | 19 | |
| Molecular Dynamics Simulation | Aspirin (test) | Time per Step (ms)0.3 | 7 | |
| Molecular Force Prediction | Aspirin (val) | Self Correlation (r)0.991 | 5 | |
| SCF convergence | aspirin | Avg Iteration Reduction55.6 | 3 | |
| Electronic structure evaluation time | aspirin | Avg Wall-Clock Time (s)0.155 | 2 | |
| Electronic Property Prediction | Aspirin | MAE (K)12.84 | 2 |
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