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Benchmarks
Force Prediction on MD17 Naphthalene
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0.03
MAE (kcal/mol/Å)
GDML
0.008
0.1565
0.305
0.4535
Feb 22, 2019
Jun 21, 2019
Oct 18, 2019
Feb 14, 2020
Jun 12, 2020
Oct 9, 2020
Feb 5, 2021
MAE (kcal/mol/Å)
Updated 4d ago
Evaluation Results
Method
Method
Links
MAE (kcal/mol/Å)
GDML
Training Supervision=f...
2019.02
0.03
PhysNet-ens5
Training Supervision=e...
2019.02
0.03
PhysNet
Training Supervision=e...
2019.02
0.04
PaiNN
Training Supervision=f...
2021.02
0.077
PaiNN
Training Supervision=e...
2021.02
0.083
NequIP
Training Supervision=f...
2021.02
0.096
SchNet
Training Supervision=e...
2019.02
0.11
sGDML
Training Supervision=f...
2021.02
0.11
FCHL19
Training Supervision=e...
2021.02
0.151
DimeNet
Training Supervision=e...
2021.02
0.215
PhysNet
Training Supervision=e...
2021.02
0.31
SchNet
Training Supervision=e...
2021.02
0.58
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