ML ISCALE TOTEN: Difference between revisions
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Revision as of 06:40, 23 August 2021
ML_FF_ISCALE_TOTEN_MB = [integer]
Default: ML_FF_ISCALE_TOTEN_MB = 2
Description: This tag specifies how to scale the energy data 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.
- ML_FF_ISCALE_TOTEN_MB=2: The total energy is scaled to the average of the training data. This is the default setting.