ML CDOUB: Difference between revisions

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{{DISPLAYTITLE:ML_CDOUB}}
{{TAGDEF|ML_CDOUB|[real]|2.0}}
{{TAGDEF|ML_CDOUB|[real]|2.0}}


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If at any time, the estimated force errors are {{TAG|ML_CDOUB}} times larger than the Bayesian threshold (i.e. "critically" high), a first principles calculation is performed and a new force field is immediately generated (even if the counter for sampling is below the minimum amount of sampled structures {{TAG|ML_NMDINT}}).
If at any time, the estimated force errors are {{TAG|ML_CDOUB}} times larger than the Bayesian threshold (i.e. "critically" high), a first principles calculation is performed and a new force field is immediately generated (even if the counter for sampling is below the minimum amount of sampled structures {{TAG|ML_NMDINT}}).


== Related Tags and Sections ==
== Related tags and articles ==
{{TAG|ML_LMLFF}}, {{TAG|ML_MCONF_NEW}}, {{TAG|ML_CTIFOR}}, {{TAG|ML_NMDINT}}
{{TAG|ML_LMLFF}}, {{TAG|ML_MCONF_NEW}}, {{TAG|ML_CTIFOR}}, {{TAG|ML_NMDINT}}


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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]
[[Category:INCAR tag]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]]

Revision as of 07:19, 7 April 2022

ML_CDOUB = [real]
Default: ML_CDOUB = 2.0 

Description: This tag controls the criterion for "enforced" DFT calculations within the machine learning force field method.


The usage of this tag in combination with the learning algorithms is described here: here.

If at any time, the estimated force errors are ML_CDOUB times larger than the Bayesian threshold (i.e. "critically" high), a first principles calculation is performed and a new force field is immediately generated (even if the counter for sampling is below the minimum amount of sampled structures ML_NMDINT).

Related tags and articles

ML_LMLFF, ML_MCONF_NEW, ML_CTIFOR, ML_NMDINT

Examples that use this tag