3BPA
Benchmarks
TaskDatasetSOTA resultTrendResults
3BPA 1200 K
23.42Energy RMSE (meV)
22
3BPA 600 K
8.1Energy RMSE (meV)
22
3BPA 300 K
2.69Energy RMSE (meV)
22
3BPA (Dihedral slices)
7.6Energy RMSE
16
3BPA 1200 K (test)
29.8Energy RMSE
14
3BPA 600 K (test)
9.7Energy RMSE
14
3BPA 300 K (test)
2.9Energy RMSE
14
3BPA 1200 K v1 (test)
29.8Energy RMSE (meV)
7
3BPA 600 K v1 (test)
9.7Energy RMSE
7
3BPA 300 K v1 (test)
3Energy RMSE (meV)
7
3BPA Dihedral Slices v1 (test)
7.8Energy RMSE (meV)
5
3BPA (Dihedral split)
7.8RMSE Energy (meV)
4