ML NMDINT: Difference between revisions
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Description: Tag to control the minimum interval to get training samples in the machine learning force field method. | Description: Tag to control the minimum interval to get training samples in the machine learning force field method. | ||
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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. {{TAG|ML_FF_CDOUB}} times {{TAG|ML_FF_CTIFOR}}) is not exceeded, at least {{TAG|ML_FF_NMDINT}} MD steps are preformed using the MLFF (i.e. no first principles calculation is performed). This | 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. {{TAG|ML_FF_CDOUB}} times {{TAG|ML_FF_CTIFOR}}) is not exceeded, at least {{TAG|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 == | == Related Tags and Sections == | ||
Revision as of 10:06, 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.