ML ISCALE TOTEN: Difference between revisions
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{{DISPLAYTITLE:ML_ISCALE_TOTEN}} | |||
{{TAGDEF|ML_ISCALE_TOTEN|[integer]|2}} | {{TAGDEF|ML_ISCALE_TOTEN|[integer]|2}} | ||
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== Related | == Related tags and articles == | ||
{{TAG|ML_LMLFF}}, {{TAG|ML_EATOM_REF}} | {{TAG|ML_LMLFF}}, {{TAG|ML_EATOM_REF}} | ||
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields | [[Category:INCAR tag]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]] | ||
Revision as of 07:28, 7 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.