ML LERR: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
 
(2 intermediate revisions by one other user not shown)
Line 1: Line 1:
{{DISPLAYTITLE:ML_LERR}}
{{DISPLAYTITLE:ML_LERR}}
{{TAGDEF|ML_LERR|[logical]|.TRUE.}}
{{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.
Description: Decides whether the Bayesian error estimates are calculated and written out or not.
----
----
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 ==
{{TAG|ML_LMLFF}}, {{TAG|ML_ISTART}}
{{TAG|ML_LMLFF}}, {{TAG|ML_IERR}}, {{TAG|ML_MODE}}
----
----


[[Category:INCAR tag]][[Category:Machine-learned force fields]]
[[Category:INCAR tag]][[Category:Machine-learned force fields]]

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.


Related tags and articles

ML_LMLFF, ML_IERR, ML_MODE