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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: This 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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Revision as of 12:15, 27 May 2019

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.


Within the learning step if a newly considered structure gives a spilling factor larger than ML_FF_CTIFOR, the sampling is stopped and a new force field is generated. This flag is only used if ML_FF_IERR=2 or 3. The unit of ML_FF_CTIFOR is in eV/Angstrom.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_IERR, ML_FF_CSF

Examples that use this tag