ML CTIFOR: Difference between revisions
(Created page with "{{TAGDEF|ML_FF_CTIFOR|[real]|<math> 10^{-16}</math>}} Description: ---- == Related Tags and Sections == {{sc|ML_FF_CTIFOR|Examples|Examples that use this tag}} ---- Cate...") |
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{{TAGDEF|ML_FF_CTIFOR|[real]|<math> 10^{-16}</math>}} | {{TAGDEF|ML_FF_CTIFOR|[real]|<math> 10^{-16}</math>}} | ||
Description: | Description: This flag sets the threshold for the Bayesian error estimation on the force in the machine learning force field method. | ||
---- | ---- | ||
During learning, if a newly considered structure yields a Bayesian error in the force larger than {{TAG|ML_FF_CTIFOR}}, a first principles calculation is performed, and the corresponding structure is added to the date set of structures that are used when the force field is updated. The unit of {{TAG|ML_FF_CTIFOR}} is eV/Angstrom. If the tag {{TAG|ML_FF_LCRITERIA}}=''.TRUE.'' is set, {{TAG|ML_FF_CTIFOR}} is automatically updated using past Bayesian error estimates for the forces. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_FF_LMLFF}}, {{TAG | ML_FF_LCRITERIA}}, {{TAG | ML_FF_CDOUB}} | |||
{{sc|ML_FF_CTIFOR|Examples|Examples that use this tag}} | {{sc|ML_FF_CTIFOR|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]] | [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:VASP6]][[Category: Alpha]] | ||
Revision as of 10:07, 12 June 2021
ML_FF_CTIFOR = [real]
Default: ML_FF_CTIFOR =
Description: This flag sets the threshold for the Bayesian error estimation on the force in the machine learning force field method.
During learning, if a newly considered structure yields a Bayesian error in the force larger than ML_FF_CTIFOR, a first principles calculation is performed, and the corresponding structure is added to the date set of structures that are used when the force field is updated. The unit of ML_FF_CTIFOR is eV/Angstrom. If the tag ML_FF_LCRITERIA=.TRUE. is set, ML_FF_CTIFOR is automatically updated using past Bayesian error estimates for the forces.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_LCRITERIA, ML_FF_CDOUB