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Difference between revisions of "ML CTIFOR"

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Within the learning step 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. This flag is only used if {{TAG|ML_FF_IERR}}=2 or 3. The unit of {{TAG|ML_FF_CTIFOR}} is eV/Angstrom. For more details {{TAG| ML_FF_ISAMPLE }}.
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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. This flag is only used if {{TAG|ML_FF_IERR}}=2 or 3. The unit of {{TAG|ML_FF_CTIFOR}} is eV/Angstrom. For more details {{TAG| ML_FF_ISAMPLE }}.
  
 
== Related Tags and Sections ==
 
== Related Tags and Sections ==

Revision as of 07:31, 5 October 2020

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. This flag is only used if ML_FF_IERR=2 or 3. The unit of ML_FF_CTIFOR is eV/Angstrom. For more details ML_FF_ISAMPLE .

Related Tags and Sections

ML_FF_LMLFF, ML_FF_IERR, ML_FF_CSF, ML_FF_ISAMPLE

[[Special:Search/"ML_FF_C TIFOR" incategory:"Examples"|Examples that use this tag]]