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Energy and force prediction on acetylacetone 300 K (test)
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0.75
Energy RMSE (meV)
ICTP_full
0.744
0.7845
0.825
0.8655
May 23, 2024
Energy RMSE (meV)
Force RMSE (meV/Å)
Updated 4d ago
Evaluation Results
Method
Method
Links
Energy RMSE (meV)
Force RMSE (meV/Å)
ICTP_full
Number of parameters=2...
2024.05
0.75
5.08
MACE (re-run)
Number of parameters=2...
2024.05
0.75
5
ICTP_sym
Number of parameters=2...
2024.05
0.76
5.17
ICTP_sym+lt
Number of parameters=2...
2024.05
0.77
5.18
NequIP
Number of parameters=3...
2024.05
0.81
5.9
MACE
Number of parameters=2...
2024.05
0.9
5.1
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