ML LERR: Difference between revisions

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Description: Decides whether the Bayesian error estimates are calculated and written out or not.
Description: Decides whether the Bayesian error estimates are calculated and written out or not.
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The Bayesian error estimation is always required for training ({{TAG|ML_ISTART}}=0,1,3) but may be omitted for prediction runs, e.g., MD simulations with {{TAG|ML_ISTART}}=2. In this case, setting {{TAG|ML_LERR}}=.FALSE. can significantly speed up the run because the error estimation is comparable in computational cost to the actual prediction. {{NB|warning|Combine {{TAG|ML_LERR}}{{=}}.FALSE. only with {{TAG|ML_ISTART}}{{=}}2! Any other choice, e.g., {{TAG|ML_ISTART}}{{=}}1 with {{TAG|NSW}}{{=}}0 and {{TAG|ML_IALGO_LINREG}}{{=}}3, is untested and has no computational advantage.}}


== Related tags and articles ==
== Related tags and articles ==

Revision as of 08:19, 29 March 2023

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

Warning: This tag is deprecated and is replaced by ML_IERR.

Description: Decides whether the Bayesian error estimates are calculated and written out or not.


Related tags and articles

ML_LMLFF, ML_IERR, ML_ISTART