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ML FF CSF

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ML_FF_CSF = [real]
Default: ML_FF_CSF =  

Description: This flag sets the threshold for the spilling factor in the machine learning force field method.


During learning, if a newly considered structure yields a spilling factor larger than ML_FF_CSF, 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. This flag is only used if ML_FF_IERR=1 or 3. The spilling factor is a unitless quantity. If the tag ML_FF_LCRITERIA=.TRUE. is set, ML_FF_CSF is updated. For more details see ML_FF_ISAMPLE .

Related Tags and Sections

ML_FF_ISAMPLE , ML_FF_LMLFF, ML_FF_IERR, ML_FF_CTIFOR, ML_FF_CDOUB, ML_FF_LCRITERIA,

Examples that use this tag