ML CDOUB: Difference between revisions
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{{DISPLAYTITLE:ML_CDOUB}} | {{DISPLAYTITLE:ML_CDOUB}} | ||
{{TAGDEF|ML_CDOUB|[real]} | {{TAGDEF|ML_CDOUB|[real]}} | ||
{{DEF|ML_CDOUB|4.0|for {{TAG|ML_MODE}} {{=}} SELECT|2.0|else}} | {{DEF|ML_CDOUB|4.0|for {{TAG|ML_MODE}} {{=}} SELECT|2.0|else}} | ||
Revision as of 14:05, 24 April 2023
ML_CDOUB = [real]
| Default: ML_CDOUB | = 4.0 | for ML_MODE = SELECT |
| = 2.0 | else |
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