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Energy and Force Prediction on acetylacetone 300 K
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4.22
Energy RMSE (meV)
MACE
4.2108
4.2729
4.335
4.3971
May 23, 2024
Energy RMSE (meV)
Energy
Force
Force RMSE (meV/Å)
Updated 4d ago
Evaluation Results
Method
Method
Links
Energy RMSE (meV)
Energy
Force
Force RMSE (meV/Å)
MACE
N_train=50
2024.05
4.22
-
-
28.38
ICTPsym+lt
N_train=50
2024.05
4.38
-
-
29.17
ICTPfull
N_train=50
2024.05
4.42
-
-
28.85
ICTPsym
N_train=50
2024.05
4.45
-
-
28.28
BOTNet
Number of Parameters=2...
2022.06
-
0.89
6.3
-
NequIP
Number of Parameters=3...
2022.06
-
0.81
5.9
-
MACE
Number of Parameters=2...
2022.06
-
0.9
5.1
-
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