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3BPA

Benchmarks

Task NameDataset NameSOTA ResultTrend
Energy and force prediction3BPA (Dihedral slices)
Energy RMSE7.8
10
Interatomic Potential Prediction3BPA 1200 K
Energy RMSE (meV)29.8
7
Interatomic Potential Prediction3BPA 600 K
Energy RMSE (meV)9.7
7
Interatomic Potential Prediction3BPA 300 K
Energy RMSE (meV)2.7
7
Molecular Property Prediction3BPA 1200 K v1 (test)
Energy RMSE (meV)29.8
7
Molecular Property Prediction3BPA 600 K v1 (test)
Energy RMSE9.7
7
Molecular Property Prediction3BPA 300 K v1 (test)
Energy RMSE (meV)3
7
Molecular Property Prediction3BPA Dihedral Slices v1 (test)
Energy RMSE (meV)7.8
5
Energy and force prediction3BPA 1200 K (test)
Energy RMSE78.51
4
Energy and force prediction3BPA 600 K (test)
Energy RMSE30.71
4
Energy and force prediction3BPA 300 K (test)
Energy RMSE13.43
4
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