ML EATOM REF - Revision history

Singraber at 07:51, 24 October 2025

2025-10-24T07:51:55Z

← Older revision		Revision as of 07:51, 24 October 2025
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	Description: Reference total energies of isolated atoms used in the machine learning force field method.		Description: Reference total energies of isolated atoms used in the machine learning force field method.
	----		----
	This tag is only used if {{~~TAGO~~\|ML_ISCALE_TOTEN\|1}}.		This tag is only used if {{TAG\|ML_ISCALE_TOTEN\|1}}.

	If {{TAG\|ML_EATOM_REF}} is not provided in the {{TAG\|INCAR}} file then 0.0 is assumed for all species in the system.		If {{TAG\|ML_EATOM_REF}} is not provided in the {{TAG\|INCAR}} file then 0.0 is assumed for all species in the system.

	By default this tag is not used since all energies are scaled to the average of the training data ({{~~TAGO~~\|ML_ISCALE_TOTEN\|2}}).		By default this tag is not used since all energies are scaled to the average of the training data ({{TAG\|ML_ISCALE_TOTEN\|2}}).

	If this tag is used, each reference energy should be obtained from a VASP calculation of an isolated atoms in a sufficiently large simulation box. The reference is then simply taken from the Helmholtz free energy from the {{TAG\|OSZICAR}} file (value following "1 F=" in that file).		If this tag is used, each reference energy should be obtained from a VASP calculation of an isolated atoms in a sufficiently large simulation box. The reference is then simply taken from the Helmholtz free energy from the {{TAG\|OSZICAR}} file (value following "1 F=" in that file).
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	where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. (corresponding to the order they occur in the {{TAG\|POTCAR}} file).		where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. (corresponding to the order they occur in the {{TAG\|POTCAR}} file).

	The unit of the energies is eV/atom. {{NB\|mind\|Reference energies are stored in the {{FILE\|ML_AB}} file and are reused whenever the file is read in, i.e, in case of a continued training ({{~~TAGO~~\|ML_MODE\|train}} with {{FILE\|ML_AB}} present), refitting ({{~~TAGO~~\|ML_MODE\|refit}}) or a re-selection run ({{~~TAGO~~\|ML_MODE\|select}}). However, since VASP 6.4.3 the values in the {{FILE\|INCAR}} file take precedence, hence, reference energies from the {{FILE\|ML_AB}} file can be updated by providing new values for the {{~~TAGO~~\|ML_EATOM_REF}} tag in the {{FILE\|INCAR}} file. In case you are unsure, check the {{FILE\|ML_LOGFILE}} which lists the values actually used.}}		The unit of the energies is eV/atom. {{NB\|mind\|Reference energies are stored in the {{FILE\|ML_AB}} file and are reused whenever the file is read in, i.e, in case of a continued training ({{TAG\|ML_MODE\|train}} with {{FILE\|ML_AB}} present), refitting ({{TAG\|ML_MODE\|refit}}) or a re-selection run ({{TAG\|ML_MODE\|select}}). However, since VASP 6.4.3 the values in the {{FILE\|INCAR}} file take precedence, hence, reference energies from the {{FILE\|ML_AB}} file can be updated by providing new values for the {{TAG\|ML_EATOM_REF}} tag in the {{FILE\|INCAR}} file. In case you are unsure, check the {{FILE\|ML_LOGFILE}} which lists the values actually used.}}

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

Singraber at 10:23, 19 February 2024

2024-02-19T10:23:23Z

← Older revision		Revision as of 10:23, 19 February 2024
Line 18:		Line 18:
	where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. (corresponding to the order they occur in the {{TAG\|POTCAR}} file).		where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. (corresponding to the order they occur in the {{TAG\|POTCAR}} file).

	The unit of the energies is eV/atom. {{NB\|mind\|Reference energies are stored in the {{FILE\|ML_AB}} file. ~~However~~, in case of a continued training ({{TAGO\|ML_MODE\|train}} with {{FILE\|ML_AB}} present), refitting ({{TAGO\|ML_MODE\|refit}}) or a re-selection run ({{TAGO\|ML_MODE\|select}}) the values ~~will~~ be updated ~~with those from~~ the {{TAGO\|ML_EATOM_REF}} tag in the {{FILE\|INCAR}} file.}}		The unit of the energies is eV/atom. {{NB\|mind\|Reference energies are stored in the {{FILE\|ML_AB}} file and are reused whenever the file is read in, i.e, in case of a continued training ({{TAGO\|ML_MODE\|train}} with {{FILE\|ML_AB}} present), refitting ({{TAGO\|ML_MODE\|refit}}) or a re-selection run ({{TAGO\|ML_MODE\|select}}). However, since VASP 6.4.3 the values in the {{FILE\|INCAR}} file take precedence, hence, reference energies from the {{FILE\|ML_AB}} file can be updated by providing new values for the {{TAGO\|ML_EATOM_REF}} tag in the {{FILE\|INCAR}} file. In case you are unsure, check the {{FILE\|ML_LOGFILE}} which lists the values actually used.}}

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

Singraber at 10:10, 19 February 2024

2024-02-19T10:10:35Z

← Older revision		Revision as of 10:10, 19 February 2024
Line 4:		Line 4:
	Description: Reference total energies of isolated atoms used in the machine learning force field method.		Description: Reference total energies of isolated atoms used in the machine learning force field method.
	----		----
	This tag is only used if {{~~TAG~~\|ML_ISCALE_TOTEN}}=1.		This tag is only used if {{TAGO\|ML_ISCALE_TOTEN\|1}}.

	If {{TAG\|ML_EATOM_REF}} is not provided in the {{TAG\|INCAR}} file then 0.0 is assumed for all species in the system.		If {{TAG\|ML_EATOM_REF}} is not provided in the {{TAG\|INCAR}} file then 0.0 is assumed for all species in the system.

	By default this tag is not used since all energies are scaled to the average of the training data ({{~~TAG~~\|ML_ISCALE_TOTEN}}=2).		By default this tag is not used since all energies are scaled to the average of the training data ({{TAGO\|ML_ISCALE_TOTEN\|2}}).

	If this tag is used, each reference energy should be obtained from a VASP calculation of an isolated atoms in a sufficiently large simulation box. The reference is then simply taken from the Helmholtz free energy from the {{TAG\|OSZICAR}} file (value following "1 F=" in that file).		If this tag is used, each reference energy should be obtained from a VASP calculation of an isolated atoms in a sufficiently large simulation box. The reference is then simply taken from the Helmholtz free energy from the {{TAG\|OSZICAR}} file (value following "1 F=" in that file).
Line 18:		Line 18:
	where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. (corresponding to the order they occur in the {{TAG\|POTCAR}} file).		where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. (corresponding to the order they occur in the {{TAG\|POTCAR}} file).

	The unit of the energies is eV/atom.		The unit of the energies is eV/atom. {{NB\|mind\|Reference energies are stored in the {{FILE\|ML_AB}} file. However, in case of a continued training ({{TAGO\|ML_MODE\|train}} with {{FILE\|ML_AB}} present), refitting ({{TAGO\|ML_MODE\|refit}}) or a re-selection run ({{TAGO\|ML_MODE\|select}}) the values will be updated with those from the {{TAGO\|ML_EATOM_REF}} tag in the {{FILE\|INCAR}} file.}}

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

Singraber: /* Related tags and articles */

2023-10-19T14:38:55Z

Karsai: /* Related tags and articles */

2022-04-08T13:22:00Z

Karsai at 07:22, 7 April 2022

2022-04-07T07:22:41Z

← Older revision		Revision as of 07:22, 7 April 2022
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			{{DISPLAYTITLE:ML_EATOM_REF}}
	{{TAGDEF\|ML_EATOM_REF\|[real array]\|0.0}}		{{TAGDEF\|ML_EATOM_REF\|[real array]\|0.0}}

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	The unit of the energies is eV/atom.		The unit of the energies is eV/atom.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|ML_LMLFF}}, {{TAG\|ML_ISTART}}, {{TAG\|ML_ISCALE_TOTEN}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_ISTART}}, {{TAG\|ML_ISCALE_TOTEN}}

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	----		----

	[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields~~]][[Category: Alpha~~]]		[[Category:INCAR tag]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]]

Karsai at 08:22, 23 August 2021

2021-08-23T08:22:16Z

← Older revision		Revision as of 08:22, 23 August 2021
Line 13:		Line 13:
	The reference energies are simply set in one line as a list for each species, i.e. like the following		The reference energies are simply set in one line as a list for each species, i.e. like the following

	~~{{TAGBL\|~~ML_EATOM_REF}} = E_1 E_2 E_3 ...		ML_EATOM_REF = E_1 E_2 E_3 ...

	where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. (corresponding to the order they occur in the {{TAG\|POTCAR}} file).		where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. (corresponding to the order they occur in the {{TAG\|POTCAR}} file).

Karsai at 08:21, 23 August 2021

2021-08-23T08:21:33Z

← Older revision		Revision as of 08:21, 23 August 2021
Line 1:		Line 1:
	{{TAGDEF\|~~ML_FF_EATOM~~\|[real array]\|0.0}}		{{TAGDEF\|ML_EATOM_REF\|[real array]\|0.0}}

	Description: Reference total energies of isolated atoms used in the machine learning force field method.		Description: Reference total energies of isolated atoms used in the machine learning force field method.
	----		----
	This tag is only used if {{TAG\|~~ML_FF_ISCALE_TOTEN_MB~~}}=1.		This tag is only used if {{TAG\|ML_ISCALE_TOTEN}}=1.

	If {{TAG\|~~ML_FF_EATOM~~}} is not provided in the {{TAG\|INCAR}} file then 0.0 is assumed for all species in the system.		If {{TAG\|ML_EATOM_REF}} is not provided in the {{TAG\|INCAR}} file then 0.0 is assumed for all species in the system.

	By default this tag is not used since all energies are scaled to the average of the training data ({{TAG\|~~ML_FF_ISCALE_TOTEN_MB~~}}=2).		By default this tag is not used since all energies are scaled to the average of the training data ({{TAG\|ML_ISCALE_TOTEN}}=2).

	If this tag is used, each reference energy should be obtained from a VASP calculation of an isolated atoms in a sufficiently large simulation box. The reference is then simply taken from the Helmholtz free energy from the {{TAG\|OSZICAR}} file (value following "1 F=" in that file).		If this tag is used, each reference energy should be obtained from a VASP calculation of an isolated atoms in a sufficiently large simulation box. The reference is then simply taken from the Helmholtz free energy from the {{TAG\|OSZICAR}} file (value following "1 F=" in that file).
Line 13:		Line 13:
	The reference energies are simply set in one line as a list for each species, i.e. like the following		The reference energies are simply set in one line as a list for each species, i.e. like the following

	{{TAGBL\|~~ML_FF_EATOM~~}} = E_1 E_2 E_3 ...		{{TAGBL\|ML_EATOM_REF}} = E_1 E_2 E_3 ...

	where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. (corresponding to the order they occur in the {{TAG\|POTCAR}} file).		where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. (corresponding to the order they occur in the {{TAG\|POTCAR}} file).
Line 20:		Line 20:

	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|~~ML_FF_LMLFF~~}}, {{TAG\|~~ML_FF_ISTART~~}}, {{TAG\|~~ML_FF_ISCALE_TOTEN_MB~~}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_ISTART}}, {{TAG\|ML_ISCALE_TOTEN}}

	{{sc\|~~ML_FF_EATOM~~\|Examples\|Examples that use this tag}}		{{sc\|ML_EATOM_REF\|Examples\|Examples that use this tag}}
	----		----

	[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]		[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]

Karsai: Karsai moved page ML FF EATOM to ML EATOM REF

2021-08-23T06:36:18Z

Karsai moved page ML FF EATOM to ML EATOM REF

← Older revision		Revision as of 06:36, 23 August 2021
(No difference)

Karsai at 09:42, 8 June 2021

2021-06-08T09:42:31Z

← Older revision		Revision as of 09:42, 8 June 2021
Line 20:		Line 20:

	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|ML_FF_LMLFF}}, {{TAG\|ML_FF_ISTART~~}}, {{TAG\|ML_FF_IERR~~}}, {{TAG\|ML_FF_ISCALE_TOTEN_MB}}		{{TAG\|ML_FF_LMLFF}}, {{TAG\|ML_FF_ISTART}}, {{TAG\|ML_FF_ISCALE_TOTEN_MB}}

	{{sc\|ML_FF_EATOM\|Examples\|Examples that use this tag}}		{{sc\|ML_FF_EATOM\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 14:38, 19 October 2023
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|ML_LMLFF}}, {{TAG\|~~ML_ISTART~~}}, {{TAG\|ML_ISCALE_TOTEN}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_MODE}}, {{TAG\|ML_ISCALE_TOTEN}}

	{{sc\|ML_EATOM_REF\|Examples\|Examples that use this tag}}		{{sc\|ML_EATOM_REF\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 13:22, 8 April 2022
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	----		----

	[[Category:INCAR tag]][[Category:Machine ~~Learning]][[Category:Machine Learned Force Fields~~]]		[[Category:INCAR tag]][[Category:Machine-learned force fields]]