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Energy and force prediction on MD17 Aspirin (test)
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0.02
Force MAE (kcal/mol/Å)
GDML
-0.9208
5.4296
11.78
18.1304
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)
GDML
Training Supervision=f...
2019.02
0.02
-
PhysNet-ens5
Training Supervision=e...
2019.02
0.04
-
PhysNet
Training Supervision=e...
2019.02
0.06
-
SchNet
Training Examples (N)=...
2017.06
0.33
0.12
SchNet
Training Supervision=e...
2019.02
0.33
-
GDML
Training Examples (N)=...
2017.06
0.99
0.27
SchNet
Training Examples (N)=...
2017.06
1.35
0.37
SchNet
Training Examples (N)=...
2017.06
23.54
4.2
SchNet
Training Examples (N)=...
2017.06
-
0.25
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