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Difference between revisions of "ML CTIFOR"

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{{TAGDEF|ML_FF_CTIFOR|[real]|<math> 10^{-16}</math>}}
 
{{TAGDEF|ML_FF_CTIFOR|[real]|<math> 10^{-16}</math>}}
  
Description: his flag sets the threshold for the Bayesian error estimation on the force in the machine learning force field methods.
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Description: This flag sets the threshold for the Bayesian error estimation on the force in the machine learning force field method.
 
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Within the learning step if a newly considered structure gives a spilling factor larger than {{TAG|ML_FF_CTIFOR}}, the sampling is stopped and a new force field is generated. This flag is only used if {{TAG|ML_FF_IERR}}=2 or 3. The unit of {{TAG|ML_FF_CTIFOR}} is in eV/Angstrom.
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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_IERR}}, {{TAG|ML_FF_CSF}}
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{{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}}
 
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:VASP6]]
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[[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

Examples that use this tag