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Difference between revisions of "ML CTIFOR"

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Within the learning step if a newly considered structure gives an error in the force 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.
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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}}, the a first principle calculation is performed, and the corresponding structure is added to the dateset 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.
  
 
== Related Tags and Sections ==
 
== Related Tags and Sections ==

Revision as of 07:02, 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.


Within the learning step if a newly considered structure yields a Bayesian error in the force larger than ML_FF_CTIFOR, the a first principle calculation is performed, and the corresponding structure is added to the dateset 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.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_IERR, ML_FF_CSF

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