ML ISCALE TOTEN
ML_FF_ISCALE_TOTEN_MB = [integer]
Default: ML_FF_ISCALE_TOTEN_MB = 1
Description: This tag specifies how to scale the energy data for the many-body term in the machine learning force field method.
The following cases are possible:
- ML_FF_ISCALE_TOTEN_MB=1: The total energy is scaled to the total energy of the isolated atoms given by ML_FF_EATOM. This is the default setting.
- ML_FF_ISCALE_TOTEN_MB=2: The total energy is scaled to the average of the training data.