ML IREG: Difference between revisions

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:

ML_IREG=1: The (initial) precision (ML_SIGV0) and noise (ML_SIGW0) parameters are kept constant.
ML_IREG=2: The parameters are optimized (default).

For the optimization of the noise parameter $\sigma_{\mathrm{v}}^{2}$ see this section.

@@ Line 1: / Line 1: @@
+{{DISPLAYTITLE:ML_IREG}}
 {{TAGDEF|ML_IREG|[integer]|2}}
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 *{{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_LMLFF}}, {{TAG|ML_SIGV0}}, {{TAG|ML_SIGW0}}
@@ Line 16: / Line 16: @@
 ----
-[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]
+[[Category:INCAR tag]][[Category:Machine-learned force fields]]