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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.


Within the learning step if a newly considered structure gives a spilling factor larger than ML_FF_CSF, the sampling is stopped and a new force field is generated. This flag is only used if ML_FF_IERR=1 or 3. The spilling factor is a unitless quantity.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_IERR, ML_FF_CTIFOR

Examples that use this tag