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Benchmarks
Molecular Dynamics Simulation Speed on Aspirin (test)
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0.3
Time per Step (ms)
SchNet
0.228
0.714
1.2
1.686
Jan 29, 2026
Time per Step (ms)
Simulated Time per Day (ns/day)
Updated 4d ago
Evaluation Results
Method
Method
Links
Time per Step (ms)
Simulated Time per Day (ns/day)
SchNet
Integration Timestep (...
2026.01
0.3
148.9
Our MLFF
Integration Timestep (...
2026.01
1.4
31.7
NequIP
Integration Timestep (...
2026.01
2.1
20.6
HFM
Integration Timestep (...
2026.01
2.1
21
HFM
Integration Timestep (...
2026.01
2.1
42.1
HFM
Integration Timestep (...
2026.01
2.1
210.3
HFM
Integration Timestep (...
2026.01
2.1
378.5
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