Molecular Dynamics Simulation Speed on Aspirin (test)
0.3Time per Step (ms)SchNet
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| SchNetIntegration Timestep (Δt)=0.5 fs, Hardware=NVIDIA A100 80GB GPU, Software Framework=JAX2026.01 | 0.3 | 148.9 | |
| Our MLFFIntegration Timestep (Δt)=0.5 fs, Hardware=NVIDIA A100 80GB GPU, Software Framework=JAX2026.01 | 1.4 | 31.7 | |
| NequIPIntegration Timestep (Δt)=0.5 fs, Hardware=NVIDIA A100 80GB GPU, Software Framework=JAX2026.01 | 2.1 | 20.6 | |
| HFMIntegration Timestep (Δt)=0.5 fs, Hardware=NVIDIA A100 80GB GPU, Software Framework=JAX2026.01 | 2.1 | 21 | |
| HFMIntegration Timestep (Δt)=1 fs, Hardware=NVIDIA A100 80GB GPU, Software Framework=JAX2026.01 | 2.1 | 42.1 | |
| HFMIntegration Timestep (Δt)=5 fs, Hardware=NVIDIA A100 80GB GPU, Software Framework=JAX2026.01 | 2.1 | 210.3 | |
| HFMIntegration Timestep (Δt)=9 fs, Hardware=NVIDIA A100 80GB GPU, Software Framework=JAX2026.01 | 2.1 | 378.5 |