ML NMDINT: Difference between revisions
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== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_FF_LMLFF | {{TAG|ML_FF_LMLFF}} | ||
{{sc|ML_FF_NMDINT|Examples|Examples that use this tag}} | {{sc|ML_FF_NMDINT|Examples|Examples that use this tag}} | ||
Revision as of 10:13, 12 June 2021
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.