ML ISCALE TOTEN: Difference between revisions

Revision as of 13:24, 8 April 2022

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.

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	[[Category:INCAR tag]][[Category:Machine ~~Learning]][[Category:Machine Learned Force Fields~~]]		[[Category:INCAR tag]][[Category:Machine-learned force fields]]