ML WTOTEN: Difference between revisions

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{{TAGDEF|ML_FF_WTOTEN|[real]}}
{{TAGDEF|ML_WTOTEN|[real]}}
{{DEF|ML_FF_WTOTEN|0.005|if {{TAG|ML_FF_IWEIGHT}}{{=}}1|1.0|otherwise}}
{{DEF|ML_WTOTEN|0.005|if {{TAG|ML_IWEIGHT}}{{=}}1|1.0|otherwise}}


Description: This tag sets the weight for the scaling of the total energy in the training data within the machine learning force field method.
Description: This tag sets the weight for the scaling of the total energy in the training data within the machine learning force field method.
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If {{TAG|ML_FF_IWEIGHT}}=1 the weight has a unit of eV/atom and is used to divide the data by it. For {{TAG|ML_FF_IWEIGHT}}=2 and 3 the weights are unitless and the data is multiplied by the weight.
If {{TAG|ML_IWEIGHT}}=1 the weight has a unit of eV/atom and is used to divide the data by it. For {{TAG|ML_IWEIGHT}}=2 and 3 the weights are unitless and the data is multiplied by the weight.


== Related Tags and Sections ==
== Related Tags and Sections ==
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_IWEIGHT}},{{TAG|ML_FF_WTIFOR}},{{TAG|ML_FF_WTSIF}}
{{TAG|ML_LMLFF}}, {{TAG|ML_IWEIGHT}},{{TAG|ML_WTIFOR}},{{TAG|ML_WTSIF}}


{{sc|ML_FF_WTOTEN|Examples|Examples that use this tag}}
{{sc|ML_WTOTEN|Examples|Examples that use this tag}}
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]

Revision as of 11:00, 6 September 2021

ML_WTOTEN = [real] 

Default: ML_WTOTEN = 0.005 if ML_IWEIGHT=1
= 1.0 otherwise

Description: This tag sets the weight for the scaling of the total energy in the training data within the machine learning force field method.


If ML_IWEIGHT=1 the weight has a unit of eV/atom and is used to divide the data by it. For ML_IWEIGHT=2 and 3 the weights are unitless and the data is multiplied by the weight.

Related Tags and Sections

ML_LMLFF, ML_IWEIGHT,ML_WTIFOR,ML_WTSIF

Examples that use this tag