ML_ISCALE_TOTEN
(Redirected from ML FF ISCALE TOTEN MB)
ML_ISCALE_TOTEN = [integer]
Default: ML_ISCALE_TOTEN = 2
Description: This tag specifies how to scale the energy data in the machine learning force field method.
The following cases are possible:
ML_ISCALE_TOTEN = 1: The total energy is scaled to the total energy of the isolated atoms given by ML_EATOM_REF.ML_ISCALE_TOTEN = 2: The total energy is scaled to the average of the training data. This is the default setting.