ML LERR: Difference between revisions

Latest revision as of 15:33, 19 October 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.

@@ Line 1: / Line 1: @@
 {{DISPLAYTITLE:ML_LERR}}
 {{TAGDEF|ML_LERR|[logical]|.TRUE.}}
+{{NB|warning|This tag is deprecated and is replaced by {{TAG|ML_IERR}}.}}
 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 ==
-{{TAG|ML_LMLFF}}, {{TAG|ML_ISTART}}
+{{TAG|ML_LMLFF}}, {{TAG|ML_IERR}}, {{TAG|ML_MODE}}
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 [[Category:INCAR tag]][[Category:Machine-learned force fields]]