ML NMDINT: Difference between revisions
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{{TAGDEF| | {{TAGDEF|ML_NMDINT|[integer]|10}} | ||
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| | 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_CDOUB}} times {{TAG|ML_CTIFOR}}) is not exceeded, at least {{TAG|ML_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 == | ||
{{TAG| | {{TAG|ML_LMLFF}}, {{TAG|ML_CDOUB}}, {{TAG|ML_MHIS}} | ||
{{sc| | {{sc|ML_NMDINT|Examples|Examples that use this tag}} | ||
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | ||
Revision as of 09:08, 23 August 2021
ML_NMDINT = [integer]
Default: ML_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_CDOUB times ML_CTIFOR) is not exceeded, at least ML_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.