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Difference between revisions of "ML CTIFOR"

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{{TAG| ML_FF_ISAMPLE }}, {{TAG|ML_FF_LMLFF}}, {{TAG | ML_FF_LCRITERIA}}, {{TAG | ML_FF_CDOUB}}
 
{{TAG| ML_FF_ISAMPLE }}, {{TAG|ML_FF_LMLFF}}, {{TAG | ML_FF_LCRITERIA}}, {{TAG | ML_FF_CDOUB}}
  
{{sc|ML_FF_C[[Category:VASP6]]
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{{sc|ML_FF_CTIFOR|Examples|Examples that use this tag}}
TIFOR|Examples|Examples that use this tag}}
 
 
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:VASP6]][[Category: Alpha]]

Revision as of 09:42, 8 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.

For more details see ML_FF_ISAMPLE .

Related Tags and Sections

ML_FF_ISAMPLE , ML_FF_LMLFF, ML_FF_LCRITERIA, ML_FF_CDOUB

Examples that use this tag