ML LMLFF: Difference between revisions
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Description: Main control tag which enables/disables the use of machine learning 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.}} | {{NB|mind|Machine learning force fields is available in {{VASP}} as of version 6.3.0}} | ||
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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| | 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 articles == | == Related tags and articles == | ||
{{TAG| | {{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}} | ||
{{sc|ML_LMLFF|Examples|Examples that use this tag}} | {{sc|ML_LMLFF|Examples|Examples that use this tag}} | ||
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[[Category:INCAR tag]][[Category:Machine | [[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