ML_CDOUB
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