ML MCONF NEW: Difference between revisions

Latest revision as of 15:32, 19 October 2023

ML_MCONF_NEW = [integer]
Default: ML_MCONF_NEW = 5

Description: This tag sets the number of configurations that are stored temporarily as candidates for the training data in the machine learning force field method.

Warning: This value is close to optimal for on-the-fly learning, and should usually not be changed.

The use of this tag in combination with the learning algorithms is described here: here. If force fields are reparameterized (ML_MODE = select), calculations are usually more efficient if this parameter is increased to values around 10-16 and setting ML_CDOUB = 4. This is particularly relevant if the ML_AB file is large.

@@ Line 1: / Line 1: @@
-{{TAGDEF|ML_FF_MCONF_NEW|[integer]|5}}
+{{DISPLAYTITLE:ML_MCONF_NEW}}
+{{TAGDEF|ML_MCONF_NEW|[integer]|5}}
-Description:
+Description: This tag sets the number of configurations that are stored temporarily as candidates for the training data in the machine learning force field method.
 ----
+{{NB|warning|This value is close to optimal for on-the-fly learning,  and should usually not be changed. }}
-== Related Tags and Sections ==
+The use 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 force fields are reparameterized ({{TAGO|ML_MODE|select}}), calculations are usually more efficient if this parameter is increased to values around 10-16 and setting {{TAGO|ML_CDOUB|4}}. This is particularly relevant if the ML_AB file is large.
-{{sc|ML_FF_MCONF_NEW|Examples|Examples that use this tag}}
+== Related tags and articles ==
+{{sc|ML_MCONF_NEW|Examples|Examples that use this tag}}
 ----
+{{TAG|ML_LMLFF}}, {{TAG|ML_MCONF}}, {{TAG|ML_CTIFOR}}, {{TAG|ML_CDOUB}}
-[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]]
+[[Category:INCAR tag]][[Category:Machine-learned force fields]]