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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.}}
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| == Related tags and articles == | | == Related tags and articles == |
| {{TAG|ML_LMLFF}}, {{TAG|ML_IERR}}, {{TAG|ML_ISTART}} | | {{TAG|ML_LMLFF}}, {{TAG|ML_IERR}}, {{TAG|ML_MODE}} |
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| [[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.
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Description: Decides whether the Bayesian error estimates are calculated and written out or not.
Related tags and articles
ML_LMLFF, ML_IERR, ML_MODE
