ML ISCALE TOTEN: Difference between revisions

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{{TAGDEF|ML_FF_ISCALE_TOTEN_MB|[integer]|2}}
{{DISPLAYTITLE:ML_ISCALE_TOTEN}}
{{TAGDEF|ML_ISCALE_TOTEN|[integer]|2}}


Description: This tag specifies how to scale the energy data for the many-body term in the machine learning force field method.
Description: This tag specifies how to scale the energy data in the machine learning force field method.
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The following cases are possible:
The following cases are possible:
*{{TAG|ML_FF_ISCALE_TOTEN_MB}}=1: The total energy is scaled to the total energy of the isolated atoms given by {{TAG|ML_FF_EATOM}}.
*{{TAGO|ML_ISCALE_TOTEN|1}}: The total energy is scaled to the total energy of the isolated atoms given by {{TAG|ML_EATOM_REF}}.
*{{TAG|ML_FF_ISCALE_TOTEN_MB}}=2: The total energy is scaled to the average of the training data. This is the default setting.
*{{TAGO|ML_ISCALE_TOTEN|2}}: The total energy is scaled to the average of the training data. This is the default setting.


== Related tags and articles ==
{{TAG|ML_LMLFF}}, {{TAG|ML_EATOM_REF}}


== Related Tags and Sections ==
{{sc|ML_ISCALE_TOTEN|Examples|Examples that use this tag}}
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_EATOM}}
 
{{sc|ML_FF_ISCALE_TOTEN_MB|Examples|Examples that use this tag}}
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]]
[[Category:INCAR tag]][[Category:Machine-learned force fields]]

Latest revision as of 10:02, 19 February 2024

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 articles

ML_LMLFF, ML_EATOM_REF

Examples that use this tag