ML CDOUB: Difference between revisions

Latest revision as of 14:37, 19 October 2023

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).

@@ Line 1: / Line 1: @@
+{{DISPLAYTITLE:ML_CDOUB}}
+{{TAGDEF|ML_CDOUB|[real]}}
+{{DEF|ML_CDOUB|4.0|for {{TAGO|ML_MODE|select}}|2.0|else}}
-{{TAGDEF|ML_FF_CDOUB|[real]|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: [[Machine learning force field calculations: Basics#Sampling of training data and local reference configurations|here]].
-Description: This flag controls the necessity of DFT calculations in the machine learning force field method
+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}}).
-----
-This flag is applied in the case of {{TAG|ML_FF_ISAMPLE}}=2. In that case if the estimated error is {{TAG|ML_FF_CDOUB}} times larger than the threshold ({{TAG|ML_FF_CSF}} for the spilling factor and {{TAG|ML_FF_CTIFOR}} or it's updated value form {{TAG|ML_FF_LCRITERIA}}=''.TRUE.'' for the Bayesian error), the sampling is stopped and a new force field is generated.
-== Related Tags and Sections ==
+== Related tags and articles ==
-{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_ISAMPLE}}, {{TAG|ML_FF_CSF}}, {{TAG|ML_FF_CTIFOR}}, {{TAG|ML_FF_CTIFOR}}, {{TAG|ML_FF_IERR}}
+{{TAG|ML_LMLFF}}, {{TAG|ML_MCONF_NEW}}, {{TAG|ML_CTIFOR}}, {{TAG|ML_NMDINT}}
-{{sc|ML_FF_CDOUB|Examples|Examples that use this tag}}
+{{sc|ML_CDOUB|Examples|Examples that use this tag}}
 ----
-[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]]
+[[Category:INCAR tag]][[Category:Machine-learned force fields]]