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Benchmarks
Energy and force prediction on MD17 Ethanol (test)
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0.02
Force MAE (kcal/mol/Å)
PhysNet-ens5
-0.2416
1.5242
3.29
5.0558
Jun 26, 2017
Oct 5, 2017
Jan 14, 2018
Apr 25, 2018
Aug 4, 2018
Nov 13, 2018
Feb 22, 2019
Force MAE (kcal/mol/Å)
Energy MAE (kcal/mol)
Updated 4d ago
Evaluation Results
Method
Method
Links
Force MAE (kcal/mol/Å)
Energy MAE (kcal/mol)
PhysNet-ens5
Training Supervision=e...
2019.02
0.02
-
PhysNet
Training Supervision=e...
2019.02
0.03
-
SchNet
Training Examples (N)=...
2017.06
0.05
0.05
SchNet
Training Supervision=e...
2019.02
0.05
-
GDML
Training Supervision=f...
2019.02
0.09
-
SchNet
Training Examples (N)=...
2017.06
0.39
0.08
DTNN
Training Examples (N)=...
2017.06
0.76
0.07
GDML
Training Examples (N)=...
2017.06
0.79
0.15
SchNet
Training Examples (N)=...
2017.06
6.56
0.93
SchNet
Training Examples (N)=...
2017.06
-
0.05
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