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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).

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Examples that use this tag