Table 1. Root-Mean-Square-Error (RMSE) of the Energy (Second Column) and Forces (Third Column) for All of the Modelsa.
model | RMSE [meV/atom] | RMSE (%RMSE) [meV/Å] |
---|---|---|
PBEsol | 7.0 | 120 (14.8%) |
r2SCAN | 6.5 | 141 (15.8%) |
PBE0 | 6.5 | 165 (17.2%) |
In the third column, the number in parentheses indicates the %RMSE relative to the standard deviation of forces within the test set.