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Difference between revisions of "ML CTIFOR"

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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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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 eV/Angstrom.
  
 
== Related Tags and Sections ==
 
== Related Tags and Sections ==

Revision as of 10:34, 11 June 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 eV/Angstrom.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_IERR, ML_FF_CSF

Examples that use this tag