ML IREG: Difference between revisions

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{{TAGDEF|ML_FF_IREG_MB|[integer]|2}}
{{DISPLAYTITLE:ML_IREG}}
{{TAGDEF|ML_IREG|[integer]|2}}


Description: This tag specifies whether the regularization parameters are kept constant or not in the machine learning force field method.
Description: This tag specifies whether the regularization parameters are kept constant or not in the machine learning force field method.
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The following cases are possible for this tag:
The following cases are possible for this tag:
*{{TAG|ML_FF_IREG_MB}}=1: The (initial) precision ({{TAG|ML_FF_SIGV0_MB}}) and noise ({{TAG|ML_FF_SIGW0_MB}}) parameters are kept constant.
*{{TAG|ML_IREG}}=1: The (initial) precision ({{TAG|ML_SIGV0}}) and noise ({{TAG|ML_SIGW0}}) parameters are kept constant.
*{{TAG|ML_FF_IREG_MB}}=2: The parameters are optimized (default).
*{{TAG|ML_IREG}}=2: The parameters are optimized (default).


For the optimization of the noise parameter <math>\sigma_{\mathrm{v}}^{2}</math> see following section:
For the optimization of the noise parameter <math>\sigma_{\mathrm{v}}^{2}</math> see [[Machine learning force fields: Theory#Bayesian error estimation|this section]].
{{TAG|Machine learning force fields: Theory}}.


== Related Tags and Sections ==
== Related tags and articles ==
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_SIGV0_MB}}, {{TAG|ML_FF_SIGW0_MB}}
{{TAG|ML_LMLFF}}, {{TAG|ML_SIGV0}}, {{TAG|ML_SIGW0}}


{{sc|ML_FF_IREG_MB|Examples|Examples that use this tag}}
{{sc|ML_IREG|Examples|Examples that use this tag}}
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]
[[Category:INCAR tag]][[Category:Machine-learned force fields]]

Latest revision as of 13:24, 8 April 2022

ML_IREG = [integer]
Default: ML_IREG = 2 

Description: This tag specifies whether the regularization parameters are kept constant or not in the machine learning force field method.


The following cases are possible for this tag:

For the optimization of the noise parameter see this section.

Related tags and articles

ML_LMLFF, ML_SIGV0, ML_SIGW0

Examples that use this tag