ML LMLFF: Difference between revisions
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{{TAGDEF|ML_LMLFF|[logical]|.FALSE.}} | {{TAGDEF|ML_LMLFF|[logical]|.FALSE.}} | ||
Description: Main control tag | 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.}} | |||
Machine learning force fields is available in {{VASP}} as of version 6.3. | |||
---- | ---- | ||
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_ISTART}}. If {{TAG|ML_ISTART}} 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 starting "from scratch", i.e. {{TAG|ML_ISTART}} = 0. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_ISTART}}, | {{TAG|ML_ISTART}}, {{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| | |||
{{sc|ML_LMLFF|Examples|Examples that use this tag}} | {{sc|ML_LMLFF|Examples|Examples that use this tag}} | ||
Revision as of 15:38, 5 November 2021
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. |
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_ISTART. If ML_ISTART 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 starting "from scratch", i.e. ML_ISTART = 0.
Related Tags and Sections
ML_ISTART, ML_IALGO_LINREG, ML_IWEIGHT, ML_ICRITERIA, ML_IREG, ML_LSPARSDES, ML_ISCALE_TOTEN, ML_LCOUPLE, ML_LHEAT, ML_LEATOM, ML_MB, ML_MCONF