ML LERR - Revision history

Singraber at 15:33, 19 October 2023

2023-10-19T15:33:52Z

← Older revision		Revision as of 15:33, 19 October 2023
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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}}
	----		----

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

Karsai at 08:19, 29 March 2023

2023-03-29T08:19:17Z

← Older revision		Revision as of 08:19, 29 March 2023
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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.
	----		----
	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 ==

Karsai at 08:18, 29 March 2023

2023-03-29T08:18:09Z

← Older revision		Revision as of 08:18, 29 March 2023
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	{{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.
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|ML_LMLFF}}, {{TAG\|ML_ISTART}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_IERR}}, {{TAG\|ML_ISTART}}
	----		----

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

Singraber at 14:10, 7 December 2022

2022-12-07T14:10:18Z

← Older revision		Revision as of 14:10, 7 December 2022
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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.
	----		----
	~~If the~~ Bayesian error ~~estimates are not~~ required ~~in the~~ prediction runs ({{TAG\|ML_ISTART}}=2), ~~it is recommended to set~~ {{TAG\|ML_LERR}}=.FALSE.~~, since~~ the ~~calculation time of~~ the error ~~estimates~~ is ~~of the same order of magnitude as~~ the prediction ~~step~~.		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 ==

Karsai: Created page with "{{DISPLAYTITLE:ML_LERR}} {{TAGDEF|ML_LERR|[logical]|.TRUE.}} Description: Decides whether the Bayesian error estimates are calculated and written out or not. ---- If the Baye..."

2022-12-07T13:47:19Z

Created page with "{{DISPLAYTITLE:ML_LERR}} {{TAGDEF|ML_LERR|[logical]|.TRUE.}} Description: Decides whether the Bayesian error estimates are calculated and written out or not. ---- If the Baye..."

New page

{{DISPLAYTITLE:ML_LERR}}
{{TAGDEF|ML_LERR|[logical]|.TRUE.}}

Description: Decides whether the Bayesian error estimates are calculated and written out or not.
----
If the Bayesian error estimates are not required in the prediction runs ({{TAG|ML_ISTART}}=2), it is recommended to set {{TAG|ML_LERR}}=.FALSE., since the calculation time of the error estimates is of the same order of magnitude as the prediction step.

== Related tags and articles ==
{{TAG|ML_LMLFF}}, {{TAG|ML_ISTART}}
----

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