ML WTOTEN: Difference between revisions

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{{DEF|ML_WTOTEN|0.005|if {{TAG|ML_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: Sets a weight for scaling the total energy in the training data.
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{{TAG|ML_IWEIGHT}}, {{TAG|ML_WTOTEN}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTSIF}} form a group of tags which set the normalization and weighting of ab initio training data, i.e.  energies, forces and stresses of the training structures. The main control tag is {{TAG|ML_IWEIGHT}}, please also have a look at its detailed description. 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.
If {{TAG|ML_IWEIGHT}}=1, {{TAG|ML_WTOTEN}} has the unit of eV/atom and is used to divide the data by it. For {{TAG|ML_IWEIGHT}}=2 and 3 (default), {{TAG|ML_WTOTEN}} are unitless, and the data is multiplied by the weight.
 
== Related tags and articles ==
== Related tags and articles ==
{{TAG|ML_LMLFF}}, {{TAG|ML_IWEIGHT}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTSIF}}, {{TAG|ML_IALGO_LINREG}}
{{TAG|ML_IWEIGHT}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTSIF}}, {{TAG|ML_IALGO_LINREG}}, {{TAG|ML_LMLFF}}


{{sc|ML_WTOTEN|Examples|Examples that use this tag}}
{{sc|ML_WTOTEN|Examples|Examples that use this tag}}

Revision as of 07:44, 3 October 2023

ML_WTOTEN = [real] 

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

Description: Sets a weight for scaling the total energy in the training data.


If ML_IWEIGHT=1, ML_WTOTEN has the unit of eV/atom and is used to divide the data by it. For ML_IWEIGHT=2 and 3 (default), ML_WTOTEN are unitless, and the data is multiplied by the weight.

Related tags and articles

ML_IWEIGHT, ML_WTIFOR, ML_WTSIF, ML_IALGO_LINREG, ML_LMLFF

Examples that use this tag