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ML CTIFOR

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ML_CTIFOR = [real]
Default: ML_CTIFOR =  

Description: This flag sets the threshold for the Bayesian error estimation on the force within the machine learning force field method.


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

Related Tags and Sections

ML_LMLFF, ML_ICRITERIA, ML_CDOUB

Examples that use this tag