ML SION2 - Revision history

Karsai: /* Related tags and articles */

2022-04-08T13:31:37Z

Karsai at 07:43, 7 April 2022

2022-04-07T07:43:39Z

← Older revision		Revision as of 07:43, 7 April 2022
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			{{DISPLAYTITLE:ML_SION2}}
	{{TAGDEF\|ML_SION2\|[real]\|{{TAG\|ML_SION1}}}}		{{TAGDEF\|ML_SION2\|[real]\|{{TAG\|ML_SION1}}}}

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	The unit of {{TAG\|ML_SION2}} is <math>\AA</math>.		The unit of {{TAG\|ML_SION2}} is <math>\AA</math>.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|ML_LMLFF}}, {{TAG\|ML_SION1}}, {{TAG\|ML_RCUT1}}, {{TAG\|ML_RCUT2}}, {{TAG\|ML_MRB1}}, {{TAG\|ML_MRB2}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_SION1}}, {{TAG\|ML_RCUT1}}, {{TAG\|ML_RCUT2}}, {{TAG\|ML_MRB1}}, {{TAG\|ML_MRB2}}

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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 11:37, 13 October 2021

2021-10-13T11:37:51Z

@@ Line 1: / Line 1: @@
 {{TAGDEF|ML_SION2|[real]|{{TAG|ML_SION1}}}}
-Description: This tag specifies the width <math>\sigma_\text{atom}</math> of the Gaussian functions used for broadening the atomic distributions of the angular descriptor <math>\rho^{(3)}_i(r)</math> within the machine learning force field method (see [[Machine learning force field: Theory#Descriptors|this section]]).
+Description: This tag specifies the width <math>\sigma_\text{atom}</math> of the Gaussian functions used for broadening the atomic distributions of the angular descriptor <math>\rho^{(3)}_i(r)</math> within the machine learning force field method.
 ----
 The unit of {{TAG|ML_SION2}} is <math>\AA</math>.
 == Related Tags and Sections ==

Singraber at 20:26, 10 October 2021

2021-10-10T20:26:53Z

← Older revision		Revision as of 20:26, 10 October 2021
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	{{TAGDEF\|ML_SION2\|[real]\|1.5*{{TAG\|ML_SION1}}}}		{{TAGDEF\|ML_SION2\|[real]\|{{TAG\|ML_SION1}}}}

	Description: This tag specifies the width <math>\sigma_\text{atom}</math> of the Gaussian functions used for broadening the atomic distributions of the angular descriptor <math>\rho^{(3)}_i(r)</math> within the machine learning force field method (see [[Machine learning force field: Theory#Descriptors\|this section]]).		Description: This tag specifies the width <math>\sigma_\text{atom}</math> of the Gaussian functions used for broadening the atomic distributions of the angular descriptor <math>\rho^{(3)}_i(r)</math> within the machine learning force field method (see [[Machine learning force field: Theory#Descriptors\|this section]]).
	----		----
	The unit of {{TAG\|ML_SION2}} is <math>\AA</math>.		The unit of {{TAG\|ML_SION2}} is <math>\AA</math>.
	{{BOX\|~~tip~~\|Our test calculations indicate that ~~a ratio~~ {{TAG\|~~ML_SION2~~}} / {{~~TAG\|ML_SION1~~}} {{=}} ~~1.5~~ results in an optimal training performance. Furthermore, a value of 0.5 was found to be a good default value for ~~{{TAG\|ML_SION2}}~~. ~~Both findings together result in~~ the ~~default value for {{TAG\|ML_SION1}}~~.~~\|Background:~~}}		{{BOX\|note\|Our test calculations indicate that {{TAG\|ML_SION1}} {{=}} {{TAG\|ML_SION2}} results in an optimal training performance. Furthermore, a value of 0.5 was found to be a good default value for both. However, the best choice is system-dependent, careful testing may improve machine learning results.}}

	== Related Tags and Sections ==		== Related Tags and Sections ==

Singraber at 19:59, 10 October 2021

2021-10-10T19:59:05Z

← Older revision		Revision as of 19:59, 10 October 2021
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	{{TAGDEF\|ML_SION2\|[real]\|1.5*{{TAG\|ML_SION1}}}}		{{TAGDEF\|ML_SION2\|[real]\|1.5*{{TAG\|ML_SION1}}}}

	Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions of the angular descriptor within the machine learning force field method.		Description: This tag specifies the width <math>\sigma_\text{atom}</math> of the Gaussian functions used for broadening the atomic distributions of the angular descriptor <math>\rho^{(3)}_i(r)</math> within the machine learning force field method (see [[Machine learning force field: Theory#Descriptors\|this section]]).
	----		----
	The unit of {{TAG\|ML_SION2}} is in <math>\AA</math>.		The unit of {{TAG\|ML_SION2}} is <math>\AA</math>.
	~~Test~~ calculations ~~showed~~ that a 1.5 ~~smaller~~ value ~~for the broadening~~ of ~~the radial descriptor compared~~ to the ~~angular descriptor (see~~ {{TAG\|~~ML_SION2~~}}~~) gives optimal results~~.		{{BOX\|tip\|Our test calculations indicate that a ratio {{TAG\|ML_SION2}} / {{TAG\|ML_SION1}} {{=}} 1.5 results in an optimal training performance. Furthermore, a value of 0.5 was found to be a good default value for {{TAG\|ML_SION2}}. Both findings together result in the default value for {{TAG\|ML_SION1}}.\|Background:}}


	== Related Tags and Sections ==		== Related Tags and Sections ==

Karsai at 11:03, 6 September 2021

2021-09-06T11:03:35Z

← Older revision		Revision as of 11:03, 6 September 2021
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	{{TAGDEF\|~~ML_FF_SION2_MB~~\|[real]\|1.5*{{TAG\|~~ML_FF_SION1_MB~~}}}}		{{TAGDEF\|ML_SION2\|[real]\|1.5*{{TAG\|ML_SION1}}}}

	Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions of the angular descriptor within the machine learning force field method.		Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions of the angular descriptor within the machine learning force field method.
	----		----
	The unit of {{TAG\|~~ML_FF_SION2_MB~~}} is in <math>\AA</math>.		The unit of {{TAG\|ML_SION2}} is in <math>\AA</math>.
	Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG\|~~ML_FF_SION2_MB~~}}) gives optimal results.		Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG\|ML_SION2}}) gives optimal results.


	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|~~ML_FF_LMLFF~~}}, {{TAG\|~~ML_FF_SION1_MB~~}}, {{TAG\|~~ML_FF_RCUT1_MB~~}}, {{TAG\|~~ML_FF_RCUT2_MB~~}}, {{TAG\|~~ML_FF_MRB1_MB~~}}, {{TAG\|~~ML_FF_MRB2_MB~~}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_SION1}}, {{TAG\|ML_RCUT1}}, {{TAG\|ML_RCUT2}}, {{TAG\|ML_MRB1}}, {{TAG\|ML_MRB2}}

	{{sc\|~~ML_FF_SION2_MB~~\|Examples\|Examples that use this tag}}		{{sc\|ML_SION2\|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 SION2 MB to ML SION2

2021-08-23T06:51:20Z

Karsai moved page ML FF SION2 MB to ML SION2

← Older revision	Revision as of 06:51, 23 August 2021
(No difference)

Huebsch at 11:40, 7 June 2021

2021-06-07T11:40:52Z

← Older revision		Revision as of 11:40, 7 June 2021
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	The unit of {{TAG\|ML_FF_SION2_MB}} is in <math>\AA</math>.		The unit of {{TAG\|ML_FF_SION2_MB}} is in <math>\AA</math>.
	Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG\|ML_FF_SION2_MB}}) gives optimal results.		Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG\|ML_FF_SION2_MB}}) gives optimal results.
	~~This tag is not used if {{TAG\|ML_FF_IBROAD1_MB}}=1 (which is not the default).~~

Karsai at 10:21, 16 November 2020

2020-11-16T10:21:45Z

← Older revision		Revision as of 10:21, 16 November 2020
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	{{TAGDEF\|ML_FF_SION2_MB\|[real]}}		{{TAGDEF\|ML_FF_SION2_MB\|[real]\|1.5*{{TAG\|ML_FF_SION1_MB}}}}
	~~{{DEF~~\|~~ML_FF_SION2_MB\|none\|if~~ {{TAG\|~~ML_FF_IBROAD2_MB~~}}~~{{=}}1\|0.5\|otherwise~~}}

	Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions of the angular descriptor within the machine learning force field method.		Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions of the angular descriptor within the machine learning force field method.

Karsai at 10:20, 16 November 2020

2020-11-16T10:20:43Z

← Older revision		Revision as of 10:20, 16 November 2020
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	The unit of {{TAG\|ML_FF_SION2_MB}} is in <math>\AA</math>.		The unit of {{TAG\|ML_FF_SION2_MB}} is in <math>\AA</math>.
	Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG\|ML_FF_SION2_MB}}) gives optimal results.		Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG\|ML_FF_SION2_MB}}) gives optimal results.
			This tag is not used if {{TAG\|ML_FF_IBROAD1_MB}}=1 (which is not the default).


	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|ML_FF_LMLFF}}, {{TAG\|ML_FF_SION1_MB}}, {{TAG\|~~ML_FF_MRB1_MB~~}}, {{TAG\|~~ML_FF_MRB2_MB~~}}, {{TAG\|~~ML_FF_IBROAD2_MB~~}}		{{TAG\|ML_FF_LMLFF}}, {{TAG\|ML_FF_SION1_MB}}, {{TAG\|ML_FF_RCUT1_MB}}, {{TAG\|ML_FF_RCUT2_MB}}, {{TAG\|ML_FF_MRB1_MB}}, {{TAG\|ML_FF_MRB2_MB}}

	{{sc\|ML_FF_SION2_MB\|Examples\|Examples that use this tag}}		{{sc\|ML_FF_SION2_MB\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 11:40, 7 June 2021
Line 5:		Line 5:
	The unit of {{TAG\|ML_FF_SION2_MB}} is in <math>\AA</math>.		The unit of {{TAG\|ML_FF_SION2_MB}} is in <math>\AA</math>.
	Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG\|ML_FF_SION2_MB}}) gives optimal results.		Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG\|ML_FF_SION2_MB}}) gives optimal results.
	~~This tag is not used if {{TAG\|ML_FF_IBROAD1_MB}}=1 (which is not the default).~~

← Older revision		Revision as of 10:20, 16 November 2020
Line 6:		Line 6:
	The unit of {{TAG\|ML_FF_SION2_MB}} is in <math>\AA</math>.		The unit of {{TAG\|ML_FF_SION2_MB}} is in <math>\AA</math>.
	Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG\|ML_FF_SION2_MB}}) gives optimal results.		Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG\|ML_FF_SION2_MB}}) gives optimal results.
			This tag is not used if {{TAG\|ML_FF_IBROAD1_MB}}=1 (which is not the default).


	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|ML_FF_LMLFF}}, {{TAG\|ML_FF_SION1_MB}}, {{TAG\|~~ML_FF_MRB1_MB~~}}, {{TAG\|~~ML_FF_MRB2_MB~~}}, {{TAG\|~~ML_FF_IBROAD2_MB~~}}		{{TAG\|ML_FF_LMLFF}}, {{TAG\|ML_FF_SION1_MB}}, {{TAG\|ML_FF_RCUT1_MB}}, {{TAG\|ML_FF_RCUT2_MB}}, {{TAG\|ML_FF_MRB1_MB}}, {{TAG\|ML_FF_MRB2_MB}}

	{{sc\|ML_FF_SION2_MB\|Examples\|Examples that use this tag}}		{{sc\|ML_FF_SION2_MB\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 13:31, 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]]