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Benchmarks
Force Prediction on MD17 Aspirin
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0.1515
MAE (kcal/mol/Å)
2F-Dis.
0.10356
0.427155
0.75075
1.074345
Feb 5, 2021
Jun 7, 2021
Oct 8, 2021
Feb 8, 2022
Jun 10, 2022
Oct 11, 2022
Feb 11, 2023
MAE (kcal/mol/Å)
Updated 4d ago
Evaluation Results
Method
Method
Links
MAE (kcal/mol/Å)
2F-Dis.
k=2
2023.02
0.1515
MACE
2023.02
0.1522
Allegro
2023.02
0.1683
PaiNN
Training Supervision=f...
2021.02
0.338
NequIP
Training Supervision=f...
2021.02
0.348
PaiNN
Training Supervision=e...
2021.02
0.371
FCHL19
Training Supervision=e...
2021.02
0.478
DimeNet
Training Supervision=e...
2021.02
0.499
PhysNet
Training Supervision=e...
2021.02
0.605
sGDML
Training Supervision=f...
2021.02
0.68
SchNet
Training Supervision=e...
2021.02
1.35
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