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Energy and Force Prediction on MD17 Aspirin
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0.253
MAE Forces (kcal/mol/Å)
ET
0.20912
0.50531
0.8015
1.09769
Feb 5, 2022
MAE Forces (kcal/mol/Å)
MAE Energy (kcal/mol)
Updated 4d ago
Evaluation Results
Method
Method
Links
MAE Forces (kcal/mol/Å)
MAE Energy (kcal/mol)
ET
Training Samples=1000,...
2022.02
0.253
0.123
PaiNN
Training Samples=1000,...
2022.02
0.338
0.167
NequIP
Training Samples=1000,...
2022.02
0.348
-
DimeNet
Training Samples=1000,...
2022.02
0.499
0.204
PhysNet
Training Samples=1000,...
2022.02
0.605
0.23
SchNet
Training Samples=1000,...
2022.02
1.35
0.37
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