ML LMLFF: Difference between revisions
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[[Category:INCAR tag]][[Category:Machine | [[Category:INCAR tag]][[Category:Machine-learned force fields]] | ||
Revision as of 13:26, 8 April 2022
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 articles
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