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Energy and force prediction on MD17 Malonaldehyde (test)
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0.08
Energy MAE
SchNet
0.002
0.5285
1.055
1.5815
Jun 26, 2017
Jul 11, 2017
Jul 27, 2017
Aug 12, 2017
Aug 28, 2017
Sep 13, 2017
Sep 29, 2017
Energy MAE
Force MAE
Updated 4d ago
Evaluation Results
Method
Method
Links
Energy MAE
Force MAE
SchNet
Training Examples (N)=...
2017.06
0.08
0.08
SchNet
N_train=50k, Training...
2017.09
0.08
-
SchNet
Training Examples (N)=...
2017.06
0.13
0.66
SchNet
Training Examples (N)=...
2017.06
0.13
-
SchNet
N_train=1k, Training d...
2017.09
0.13
-
SchNet
N_train=50k, Training...
2017.09
0.13
-
GDML
Training Examples (N)=...
2017.06
0.16
0.8
GDML
N_train=1k, Training d...
2017.09
0.16
-
DTNN
Training Examples (N)=...
2017.06
0.19
1.51
DTNN
N_train=50k, Training...
2017.09
0.19
-
SchNet
Training Examples (N)=...
2017.06
2.03
20.41
SchNet
N_train=1k, Training d...
2017.09
2.03
-
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