ML ICOUPLE: Difference between revisions
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{{DISPLAYTITLE:ML_ICOUPLE}} | |||
{{TAGDEF|ML_ICOUPLE|[integer array]}} | {{TAGDEF|ML_ICOUPLE|[integer array]}} | ||
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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}}. | 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 | == Related tags and articles == | ||
{{TAG|ML_LMLFF}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_NATOM_COUPLED}}, {{TAG|ML_RCOUPLE}} | {{TAG|ML_LMLFF}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_NATOM_COUPLED}}, {{TAG|ML_RCOUPLE}} | ||
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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 07:26, 7 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