ML IREG: Difference between revisions
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{{TAGDEF| | {{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. | ||
---- | ---- | ||
The following cases are possible for this tag: | The following cases are possible for this tag: | ||
*{{TAG| | *{{TAG|ML_IREG}}=1: The (initial) precision ({{TAG|ML_SIGV0}}) and noise ({{TAG|ML_SIGW0}}) parameters are kept constant. | ||
*{{TAG| | *{{TAG|ML_IREG}}=2: The parameters are optimized (default). | ||
For the optimization of the noise parameter <math>\sigma_{\mathrm{v}}^{2}</math> see | For the optimization of the noise parameter <math>\sigma_{\mathrm{v}}^{2}</math> see [[Machine learning force fields: Theory#Bayesian error estimation|this section]]. | ||
== Related | == Related tags and articles == | ||
{{TAG| | {{TAG|ML_LMLFF}}, {{TAG|ML_SIGV0}}, {{TAG|ML_SIGW0}} | ||
{{sc| | {{sc|ML_IREG|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Machine | [[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:
- 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 see this section.