ML LMAX2 - Revision history

Karsai at 08:11, 9 May 2023

2023-05-09T08:11:02Z

← Older revision		Revision as of 08:11, 9 May 2023
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	The tag {{TAG\|ML_LMAX2}} specifies the maximum angular momentum quantum number <math>L_\max</math> of spherical harmonics used in this expansion.		The tag {{TAG\|ML_LMAX2}} specifies the maximum angular momentum quantum number <math>L_\max</math> of spherical harmonics used in this expansion.
	{{NB\|mind\|This tag is only relevant for the angular descriptor <math>\rho^{(3)}_i(r)</math>. The corresponding number of expansion coefficients <math>p_{n\nu l}^{i}</math> scales '''linearly''' with <math>L_\max</math> and is also depending on {{TAG\|ML_MRB2}} and the number of elements present.}}		{{NB\|mind\|This tag is only relevant for the angular descriptor <math>\rho^{(3)}_i(r)</math>. The corresponding number of expansion coefficients <math>p_{n\nu l}^{i}</math> scales '''linearly''' with <math>L_\max</math> (however the calculation of the spherical harmonics scales quadratically) and is also depending on {{TAG\|ML_MRB2}} and the number of elements present.}}

	By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=3 is perfectly safe for most applications. If you need to improve the accuracy, you might also try to increase it to {{TAG\|ML_LMAX2}}=4. If the angular filter is switched off, we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then the default value).		By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=3 is perfectly safe for most applications. If you need to improve the accuracy, you might also try to increase it to {{TAG\|ML_LMAX2}}=4. If the angular filter is switched off, we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then the default value).

Karsai at 08:09, 9 May 2023

2023-05-09T08:09:06Z

← Older revision		Revision as of 08:09, 9 May 2023
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	{{NB\|mind\|This tag is only relevant for the angular descriptor <math>\rho^{(3)}_i(r)</math>. The corresponding number of expansion coefficients <math>p_{n\nu l}^{i}</math> scales '''linearly''' with <math>L_\max</math> and is also depending on {{TAG\|ML_MRB2}} and the number of elements present.}}		{{NB\|mind\|This tag is only relevant for the angular descriptor <math>\rho^{(3)}_i(r)</math>. The corresponding number of expansion coefficients <math>p_{n\nu l}^{i}</math> scales '''linearly''' with <math>L_\max</math> and is also depending on {{TAG\|ML_MRB2}} and the number of elements present.}}

	By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=4 is perfectly safe for most applications. If you need to improve the ~~performance~~, you might also try to ~~decrease~~ it to {{TAG\|ML_LMAX2}}=~~3 (this usually increases the error of the MLFF by typically 3 %)~~. If the angular filter is switched off, we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then the default value).		By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=3 is perfectly safe for most applications. If you need to improve the accuracy, you might also try to increase it to {{TAG\|ML_LMAX2}}=4. If the angular filter is switched off, we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then the default value).

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

Karsai at 11:54, 31 March 2023

2023-03-31T11:54:22Z

← Older revision		Revision as of 11:54, 31 March 2023
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	{{DISPLAYTITLE:ML_LMAX2}}		{{DISPLAYTITLE:ML_LMAX2}}
	{{TAGDEF\|ML_LMAX2\|[integer]}}		{{TAGDEF\|ML_LMAX2\|[integer]}}
	{{DEF\|ML_LMAX2\|4\|for {{TAG\|ML_LAFILT2}} {{=}} .TRUE.\|6\|else}}		{{DEF\|ML_LMAX2\|3\|for {{TAG\|ML_LAFILT2}} {{=}} .TRUE.\|6\|else}}

	Description: This tag specifies the maximum angular momentum quantum number <math>L_\max</math> of spherical harmonics used to expand atomic distributions within the machine learning force field method.		Description: This tag specifies the maximum angular momentum quantum number <math>L_\max</math> of spherical harmonics used to expand atomic distributions within the machine learning force field method.

Kresse: Smallest safe settig for LMAX

2022-04-27T16:10:25Z

Smallest safe settig for LMAX

← Older revision		Revision as of 16:10, 27 April 2022
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	{{NB\|mind\|This tag is only relevant for the angular descriptor <math>\rho^{(3)}_i(r)</math>. The corresponding number of expansion coefficients <math>p_{n\nu l}^{i}</math> scales '''linearly''' with <math>L_\max</math> and is also depending on {{TAG\|ML_MRB2}} and the number of elements present.}}		{{NB\|mind\|This tag is only relevant for the angular descriptor <math>\rho^{(3)}_i(r)</math>. The corresponding number of expansion coefficients <math>p_{n\nu l}^{i}</math> scales '''linearly''' with <math>L_\max</math> and is also depending on {{TAG\|ML_MRB2}} and the number of elements present.}}

	By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then the default value).		By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=4 is perfectly safe for most applications. If you need to improve the performance, you might also try to decrease it to {{TAG\|ML_LMAX2}}=3 (this usually increases the error of the MLFF by typically 3 %). If the angular filter is switched off, we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then the default value).

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

Karsai: /* Related tags and articles */

2022-04-08T13:26:01Z

Karsai at 07:32, 7 April 2022

2022-04-07T07:32:03Z

← Older revision		Revision as of 07:32, 7 April 2022
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			{{DISPLAYTITLE:ML_LMAX2}}
	{{TAGDEF\|ML_LMAX2\|[integer]}}		{{TAGDEF\|ML_LMAX2\|[integer]}}
	{{DEF\|ML_LMAX2\|4\|for {{TAG\|ML_LAFILT2}} {{=}} .TRUE.\|6\|else}}		{{DEF\|ML_LMAX2\|4\|for {{TAG\|ML_LAFILT2}} {{=}} .TRUE.\|6\|else}}
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	By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then the default value).		By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then the default value).

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|ML_LMLFF}}, {{TAG\|ML_MRB1}}, {{TAG\|ML_MRB2}}, {{TAG\|ML_LAFILT2}}, {{TAG\|ML_IAFILT2}}, {{TAG\|ML_AFILT2}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_MRB1}}, {{TAG\|ML_MRB2}}, {{TAG\|ML_LAFILT2}}, {{TAG\|ML_IAFILT2}}, {{TAG\|ML_AFILT2}}

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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]]

Singraber at 13:56, 13 October 2021

2021-10-13T13:56:22Z

← Older revision		Revision as of 13:56, 13 October 2021
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	{{DEF\|ML_LMAX2\|4\|for {{TAG\|ML_LAFILT2}} {{=}} .TRUE.\|6\|else}}		{{DEF\|ML_LMAX2\|4\|for {{TAG\|ML_LAFILT2}} {{=}} .TRUE.\|6\|else}}

	Description: This tag specifies the maximum angular momentum quantum number <math>L_\max</math> of spherical harmonics used to expand atomic distributions within the machine learning force field method ~~(see [[Machine learning force field: Theory#Descriptors\|this section]])~~.		Description: This tag specifies the maximum angular momentum quantum number <math>L_\max</math> of spherical harmonics used to expand atomic distributions within the machine learning force field method.
	----		----
	To construct an atomic environment descriptor the atomic probability density		To construct an atomic environment descriptor the atomic probability density

Singraber at 13:47, 13 October 2021

2021-10-13T13:47:44Z

@@ Line 4: / Line 4: @@
 Description: This tag specifies the maximum angular momentum quantum number <math>L_\max</math> of spherical harmonics used to expand atomic distributions within the machine learning force field method (see [[Machine learning force field: Theory#Descriptors|this section]]).
 ----
 By default an angular filtering (see {{TAG|ML_LAFILT2}} and {{TAG|ML_IAFILT2}}) with a filtering parameter of {{TAG|ML_AFILT2}}=0.002 is used where a value of {{TAG|ML_LMAX2}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG|ML_LMAX2}}=6 (this is then the default value).
 == Related Tags and Sections ==

Singraber at 18:12, 11 October 2021

2021-10-11T18:12:54Z

← Older revision		Revision as of 18:12, 11 October 2021
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	{{TAGDEF\|ML_LMAX2\|[integer]\|4}}		{{TAGDEF\|ML_LMAX2\|[integer]}}
			{{DEF\|ML_LMAX2\|4\|for {{TAG\|ML_LAFILT2}} {{=}} .TRUE.\|6\|else}}

	Description: This tag specifies the maximum angular momentum quantum number of spherical harmonics used to expand atomic distributions within the machine learning force field method.		Description: This tag specifies the maximum angular momentum quantum number <math>L_\max</math> of spherical harmonics used to expand atomic distributions within the machine learning force field method (see [[Machine learning force field: Theory#Descriptors\|this section]]).
	----		----
	By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then ~~defaulted~~).		By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then the default value).

Karsai at 08:56, 23 August 2021

2021-08-23T08:56:52Z

← Older revision		Revision as of 08:56, 23 August 2021
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	{{TAGDEF\|~~ML_FF_LMAX2_MB~~\|[integer]\|4}}		{{TAGDEF\|ML_LMAX2\|[integer]\|4}}

	Description: This tag specifies the maximum angular momentum quantum number of spherical harmonics used to expand atomic distributions within the machine learning force field method.		Description: This tag specifies the maximum angular momentum quantum number of spherical harmonics used to expand atomic distributions within the machine learning force field method.
	----		----
	By default an angular filtering (see {{TAG\|~~ML_FF_LAFILT2_MB~~}} and {{TAG\|~~ML_FF_IAFILT2_MB~~}}) with a filtering parameter of {{TAG\|~~ML_FF_AFILT2_MB~~}}=0.002 is used where a value of {{TAG\|~~ML_FF_LMAX2_MB~~}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG\|~~ML_FF_LMAX2_MB~~}}=6 (this is then defaulted).		By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then defaulted).


	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|~~ML_FF_LMLFF~~}}, {{TAG\|~~ML_FF_MRB1_MB~~}}, {{TAG\|~~ML_FF_MRB2_MB~~}}, {{TAG\|~~ML_FF_LAFILT2_MB~~}}, {{TAG\|~~ML_FF_IAFILT2_MB~~}}, {{TAG\|~~ML_FF_AFILT2_MB~~}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_MRB1}}, {{TAG\|ML_MRB2}}, {{TAG\|ML_LAFILT2}}, {{TAG\|ML_IAFILT2}}, {{TAG\|ML_AFILT2}}

	{{sc\|~~ML_FF_LMAX2_MB~~\|Examples\|Examples that use this tag}}		{{sc\|ML_LMAX2\|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]]

← Older revision		Revision as of 08:11, 9 May 2023
Line 18:		Line 18:

	The tag {{TAG\|ML_LMAX2}} specifies the maximum angular momentum quantum number <math>L_\max</math> of spherical harmonics used in this expansion.		The tag {{TAG\|ML_LMAX2}} specifies the maximum angular momentum quantum number <math>L_\max</math> of spherical harmonics used in this expansion.
	{{NB\|mind\|This tag is only relevant for the angular descriptor <math>\rho^{(3)}_i(r)</math>. The corresponding number of expansion coefficients <math>p_{n\nu l}^{i}</math> scales '''linearly''' with <math>L_\max</math> and is also depending on {{TAG\|ML_MRB2}} and the number of elements present.}}		{{NB\|mind\|This tag is only relevant for the angular descriptor <math>\rho^{(3)}_i(r)</math>. The corresponding number of expansion coefficients <math>p_{n\nu l}^{i}</math> scales '''linearly''' with <math>L_\max</math> (however the calculation of the spherical harmonics scales quadratically) and is also depending on {{TAG\|ML_MRB2}} and the number of elements present.}}

	By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=3 is perfectly safe for most applications. If you need to improve the accuracy, you might also try to increase it to {{TAG\|ML_LMAX2}}=4. If the angular filter is switched off, we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then the default value).		By default an angular filtering (see {{TAG\|ML_LAFILT2}} and {{TAG\|ML_IAFILT2}}) with a filtering parameter of {{TAG\|ML_AFILT2}}=0.002 is used where a value of {{TAG\|ML_LMAX2}}=3 is perfectly safe for most applications. If you need to improve the accuracy, you might also try to increase it to {{TAG\|ML_LMAX2}}=4. If the angular filter is switched off, we recommend to use a value of {{TAG\|ML_LMAX2}}=6 (this is then the default value).

← Older revision		Revision as of 13:26, 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]]