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Molecular Property Prediction on MD17 Naphthalene (1k train points)
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0.04
Force MAE (kcal/mol/Å)
NEQUIP
0.033
0.08025
0.1275
0.17475
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
0.04
0.11
GEMNETQ
Number of parameters=2...
2022.05
0.051
-
SO3KRATES
Number of parameters=7...
2022.05
0.074
0.115
PAINN
Number of parameters=6...
2022.05
0.083
0.117
NEWTONNET
Number of parameters=5...
2022.05
0.084
0.118
SPOOKYNET
Number of parameters=3...
2022.05
0.089
0.116
DIMENET
Number of parameters=1...
2022.05
0.215
0.122
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