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Molecular property prediction on MD17 Salicylic Acid 1k (train)
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0.09
Force MAE (kcal/mol/Å)
NEQUIP
0.07864
0.15532
0.232
0.30868
May 28, 2022
Force MAE (kcal/mol/Å)
Energy MAE (kcal/mol)
Updated 4d ago
Evaluation Results
Method
Method
Links
Force MAE (kcal/mol/Å)
Energy MAE (kcal/mol)
NEQUIP
Number of parameters=3...
2022.05
0.09
0.11
GEMNETQ
Number of parameters=2...
2022.05
0.124
-
SO3KRATES
Number of parameters=7...
2022.05
0.145
0.106
SPOOKYNET
Number of parameters=3...
2022.05
0.18
0.114
NEWTONNET
Number of parameters=5...
2022.05
0.197
0.115
PAINN
Number of parameters=6...
2022.05
0.209
0.114
DIMENET
Number of parameters=1...
2022.05
0.374
0.134
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