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Force Prediction on MD17 Malonaldehyde
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0.03
MAE (kcal/mol/Å)
PhysNet-ens5
0.0048
0.1749
0.345
0.5151
Feb 22, 2019
Oct 21, 2019
Jun 19, 2020
Feb 16, 2021
Oct 15, 2021
Jun 14, 2022
Feb 11, 2023
MAE (kcal/mol/Å)
Updated 4d ago
Evaluation Results
Method
Method
Links
MAE (kcal/mol/Å)
PhysNet-ens5
Training Supervision=e...
2019.02
0.03
PhysNet
Training Supervision=e...
2019.02
0.04
2F-Dis.
k=2
2023.02
0.0782
SchNet
Training Supervision=e...
2019.02
0.08
Allegro
2023.02
0.083
GDML
Training Supervision=f...
2019.02
0.09
MACE
2023.02
0.0945
FCHL19
Training Supervision=e...
2021.02
0.245
PhysNet
Training Supervision=e...
2021.02
0.319
PaiNN
Training Supervision=e...
2021.02
0.319
NequIP
Training Supervision=f...
2021.02
0.337
PaiNN
Training Supervision=f...
2021.02
0.344
DimeNet
Training Supervision=e...
2021.02
0.383
sGDML
Training Supervision=f...
2021.02
0.41
SchNet
Training Supervision=e...
2021.02
0.66
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