ML CTIFOR

ML_FF_CTIFOR = [real]
Default: ML_FF_CTIFOR = $10^{-16}$ 

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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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]]

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