ML ICOUPLE: Difference between revisions

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{{TAGDEF|ML_FF_ICOUPLE_MB|[integer array]}}
{{DISPLAYTITLE:ML_ICOUPLE}}
{{TAGDEF|ML_ICOUPLE|[integer array]}}


Description: This tag specifies the atoms where the coupling parameter is introduced to calculate the chemical potential within the machine learning force field method.
Description: This tag specifies the atoms where the coupling parameter is introduced to calculate the chemical potential within the machine learning force field method.
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For thermodynamic integration calculations please have a look at the tag {{TAG|ML_FF_LCOUPLE_MB}}.
Atom are ordered according to the {{FILE|POSCAR}} file and indices start with index 1. For thermodynamic integration calculations please have a look at the tag {{TAG|ML_LCOUPLE}}.


== Related Tags and Sections ==
== Related tags and articles ==
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_LCOUPLE_MB}}, {{TAG|ML_FF_NATOM_COUPLED_MB}}, {{TAG|ML_FF_RCOUPLE_MB}}
{{TAG|ML_LMLFF}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_NATOM_COUPLED}}, {{TAG|ML_RCOUPLE}}


{{sc|ML_FF_ICOUPLE_MB|Examples|Examples that use this tag}}
{{sc|ML_ICOUPLE|Examples|Examples that use this tag}}
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]
[[Category:INCAR tag]][[Category:Machine-learned force fields]]

Latest revision as of 13:23, 8 April 2022

ML_ICOUPLE = [integer array] 

Description: This tag specifies the atoms where the coupling parameter is introduced to calculate the chemical potential within the machine learning force field method.


Atom are ordered according to the POSCAR file and indices start with index 1. For thermodynamic integration calculations please have a look at the tag ML_LCOUPLE.

Related tags and articles

ML_LMLFF, ML_LCOUPLE, ML_NATOM_COUPLED, ML_RCOUPLE

Examples that use this tag