Skip to main content
. 2024 Feb 5;36(3):1482–1496. doi: 10.1021/acs.chemmater.3c02726

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%)
a

In the third column, the number in parentheses indicates the %RMSE relative to the standard deviation of forces within the test set.