ML LMLFF: Difference between revisions

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{{DISPLAYTITLE:ML_LMLFF}}
{{TAGDEF|ML_LMLFF|[logical]|.FALSE.}}
{{TAGDEF|ML_LMLFF|[logical]|.FALSE.}}


Description: Main control tag to use machine-learned force fields.
Description: Main control tag which enables/disables the use of machine learning force fields.
 
{{NB|mind|Machine learning force fields is available in {{VASP}} as of version 6.3.0}}
Machine learning force fields is available in {{VASP}} as of version 6.3.
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If {{TAG|ML_LMLFF}} = .FALSE. machine learning force fields are disabled and all related {{FILE|INCAR}} tags, i.e. all tags starting with "'''ML_'''", are ignored. If machine learning force fields are used by setting {{TAG|ML_LMLFF}} = .TRUE., the {{VASP}} mode of operation depends on the choice of {{TAG|ML_MODE}}. If {{TAG|ML_MODE}} is not supplied in the {{FILE|INCAR}} file then the default mode of operation is to run an MD simulation with on-the-fly machine learning, i.e., {{TAG|ML_MODE|train}}. This training is started "from scratch" if no {{FILE|ML_AB}} file is provided, otherwise a continuation run is performed.


== Related Tags and Sections ==
== Related tags and articles ==
{{TAG|ML_ISTART}},
{{TAG|ML_MODE}}, {{TAG|ML_IALGO_LINREG}}, {{TAG|ML_IWEIGHT}}, {{TAG|ML_ICRITERIA}}, {{TAG|ML_IREG}}, {{TAG|ML_LSPARSDES}}, {{TAG|ML_ISCALE_TOTEN}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_LHEAT}}, {{TAG|ML_LEATOM}}, {{TAG|ML_MB}}, {{TAG|ML_MCONF}}
{{TAG|ML_WTSIF}}


{{sc|ML_LMLFF|Examples|Examples that use this tag}}
{{sc|ML_LMLFF|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 14:46, 19 October 2023

ML_LMLFF = [logical]
Default: ML_LMLFF = .FALSE. 

Description: Main control tag which enables/disables the use of machine learning force fields.

Mind: Machine learning force fields is available in VASP as of version 6.3.0

If ML_LMLFF = .FALSE. machine learning force fields are disabled and all related INCAR tags, i.e. all tags starting with "ML_", are ignored. If machine learning force fields are used by setting ML_LMLFF = .TRUE., the VASP mode of operation depends on the choice of ML_MODE. If ML_MODE is not supplied in the INCAR file then the default mode of operation is to run an MD simulation with on-the-fly machine learning, i.e., ML_MODE. This training is started "from scratch" if no ML_AB file is provided, otherwise a continuation run is performed.

Related tags and articles

ML_MODE, ML_IALGO_LINREG, ML_IWEIGHT, ML_ICRITERIA, ML_IREG, ML_LSPARSDES, ML_ISCALE_TOTEN, ML_LCOUPLE, ML_LHEAT, ML_LEATOM, ML_MB, ML_MCONF

Examples that use this tag