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ML ISCALE TOTEN

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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.


Related Tags and Sections

ML_LMLFF, ML_EATOM_REF

Examples that use this tag