ML ICRITERIA: Difference between revisions

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(Rewritten for clarity)
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{{TAGDEF|ML_FF_LCRITERIA|[logical]|.TRUE.}}
{{TAGDEF|ML_FF_LCRITERIA|[logical]|.TRUE.}}


Description: Decides whether the threshold in the decision step for the Bayesian error estimation is renewed or not in the machine learning force field methods.
Description: Decides whether the threshold ({{TAG|ML_FF_CTIFOR}}) is updated in the machine learning force field methods.
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This flag is only used if Bayesian error estimation is switched on ({{TAG|ML_FF_IERR}}=2 or 3).
This flag is only used if Bayesian error estimation is switched on ({{TAG|ML_FF_IERR}}=2 or 3). Generally it is recommended to automatically update the criteria {{TAG|ML_FF_CTIFOR}} during machine learning.


== Related Tags and Sections ==
== Related Tags and Sections ==

Revision as of 07:00, 16 April 2021

ML_FF_LCRITERIA = [logical]
Default: ML_FF_LCRITERIA = .TRUE. 

Description: Decides whether the threshold (ML_FF_CTIFOR) is updated in the machine learning force field methods.


This flag is only used if Bayesian error estimation is switched on (ML_FF_IERR=2 or 3). Generally it is recommended to automatically update the criteria ML_FF_CTIFOR during machine learning.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_IERR, ML_FF_ISAMPLE, ML_FF_CSLOPE, ML_FF_CSIG, ML_FF_MHIS

Examples that use this tag