ML CTIFOR
ML_CTIFOR = [real]
Default: ML_CTIFOR =
Description: This flag sets the threshold for the Bayesian error estimation on the force in 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