ML CDOUB: Difference between revisions
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{{TAGDEF|ML_CDOUB|[real]|2.0}} | {{TAGDEF|ML_CDOUB|[real]|2.0}} | ||
Description: This | Description: This tag controls the criterion for "enforced" DFT calculations within the machine learning force field method. | ||
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If at any time, the estimated errors are {{TAG|ML_CDOUB}} times larger than the Bayesian threshold, 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 Sections == | ||
Revision as of 20:45, 11 October 2021
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.
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 Sections
ML_LMLFF, ML_CTIFOR, ML_NMDINT