ML NMDINT: Difference between revisions

Latest revision as of 09:47, 8 November 2023

Default: ML_NMDINT	= 1	for ML_MODE = SELECT
	= 10	else

Description: Tag to control the minimum interval to get training samples in the machine learning force field method.

The usage of this tag in combination with the learning algorithms is described here: here

This tag defines a lower threshold for taking new configurations from the MD, so that as long as the upper threshold for the Bayesian error (e.g. ML_CDOUB times ML_CTIFOR) is not exceeded, at least ML_NMDINT MD steps are preformed using the MLFF (i.e. no first principles calculation is performed). This avoids that many nearly identical structures are added.

@@ Line 1: / Line 1: @@
-{{TAGDEF|ML_FF_NMDINT|[integer]|10}}
+{{DISPLAYTITLE:ML_NMDINT}}
+{{TAGDEF|ML_NMDINT|[integer]}}
+{{DEF|ML_NMDINT|1|for {{TAG|ML_MODE}} {{=}} SELECT|10|else}}
 Description: Tag to control the minimum interval to get training samples in the machine learning force field method.
 ----
-This tag defines a lower threshold for taking new configurations from the MD, so that as long as the upper threshold for the Bayesian error (e.g. {{TAG|ML_FF_CDOUB}} times {{TAG|ML_FF_CTIFOR}}) is not exceeded,  at least {{TAG|ML_FF_NMDINT}} MD steps are preformed using the MLFF (i.e. no first principles calculation is performed). This is the default method, and avoids that many nearly identical structures are added.
+The usage of this tag in combination with the learning algorithms is described here: [[Machine_learning_force_field:_Theory#Sampling_of_training_data_and_local_reference_configurations|here]]
-== Related Tags and Sections ==
+This tag defines a lower threshold for taking new configurations from the MD, so that as long as the upper threshold for the Bayesian error (e.g. {{TAG|ML_CDOUB}} times {{TAG|ML_CTIFOR}}) is not exceeded,  at least {{TAG|ML_NMDINT}} MD steps are preformed using the MLFF (i.e. no first principles calculation is performed). This avoids that many nearly identical structures are added.
-{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_ISAMPLE}}
-{{sc|ML_FF_NMDINT|Examples|Examples that use this tag}}
+== Related tags and articles ==
+{{TAG|ML_LMLFF}}, {{TAG|ML_MCONF_NEW}}, {{TAG|ML_CDOUB}}, {{TAG|ML_CTIFOR}}, {{TAG|ML_MHIS}}
+{{sc|ML_NMDINT|Examples|Examples that use this tag}}
 ----
-[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]
+[[Category:INCAR tag]][[Category:Machine-learned force fields]]