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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During learning, if a newly considered structure yields a Bayesian error in the force larger than ML_FF_CTIFOR, a first principles calculation is performed, and the corresponding structure is added to the date set of structures that are used when the force field is updated. The unit of ML_FF_CTIFOR is eV/Angstrom. If the tag ML_FF_LCRITERIA=.TRUE. is set, ML_FF_CTIFOR is automatically updated using past Bayesian error estimates for the forces.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_LCRITERIA, ML_FF_CDOUB

Examples that use this tag

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