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ML FF NMDINT

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ML_FF_NMDINT = [integer]
Default: ML_FF_NMDINT = 10 

Description: Tag to control the minimum interval to get training samples in the machine learning force field method.


This tag defines a lower threshold for taking new configurations from the MD, so that as long as the upper threshold for the Bayesian error (e.g. ML_FF_CDOUB times ML_FF_CTIFOR) is not exceeded, at least ML_FF_NMDINT MD steps are preformed using the MLFF (i.e. no first principles calculation is performed). This avoids that many nearly identical structures are added.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_CDOUB, ML_FF_CDOUB, ML_FF_MHIS

Examples that use this tag