ML CTIFOR: Difference between revisions
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Within the learning step if a newly considered structure gives | 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. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 22:53, 9 August 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 an error in the force 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