ML CDOUB: Difference between revisions
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{{DISPLAYTITLE:ML_CDOUB}} | |||
{{TAGDEF|ML_CDOUB|[real]}} | |||
{{DEF|ML_CDOUB|4.0|for {{TAGO|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: [[Machine learning force field calculations: Basics#Sampling of training data and local reference configurations|here]]. | |||
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 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}}). | |||
== Related | == Related tags and articles == | ||
{{TAG|ML_LMLFF}}, {{TAG|ML_CTIFOR}}, {{TAG|ML_NMDINT}} | {{TAG|ML_LMLFF}}, {{TAG|ML_MCONF_NEW}}, {{TAG|ML_CTIFOR}}, {{TAG|ML_NMDINT}} | ||
{{sc|ML_CDOUB|Examples|Examples that use this tag}} | {{sc|ML_CDOUB|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Machine | [[Category:INCAR tag]][[Category:Machine-learned force fields]] | ||
Latest revision as of 14:37, 19 October 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