ML WTSIF: Difference between revisions

Latest revision as of 13:32, 8 April 2022

Default: ML_WTSIF	= 5.0	if ML_IWEIGHT=1
	= 1.0	otherwise

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

ML_IWEIGHT, ML_WTOTEN, ML_WTIFOR, 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 ML_IWEIGHT, please also have a look at its detailed description. If ML_IWEIGHT=1 the weight has unit kBar and is used to divide the data by it. For ML_IWEIGHT=2 and 3 the weights are unitless and multiplicative.

@@ Line 1: / Line 1: @@
-{{TAGDEF|ML_FF_WTSIF|[real]}}
+{{DISPLAYTITLE:ML_WTSIF}}
-{{DEF|ML_FF_WTSIF|5.0|if {{TAG|ML_FF_IWEIGHT}}{{=}}1|1.0|otherwise}}
+{{TAGDEF|ML_WTSIF|[real]}}
+{{DEF|ML_WTSIF|5.0|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 stress in the training data within the machine learning force field method.
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-If {{TAG|ML_FF_IWEIGHT}}=1 the weight has unit kBar and is used to divide the data by it. For {{TAG|ML_FF_IWEIGHT}}=2 and 3 the weights are unitless and multiplicative
+{{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 unit kBar and is used to divide the data by it. For {{TAG|ML_IWEIGHT}}=2 and 3 the weights are unitless and multiplicative.
-== Related Tags and Sections ==
+== Related tags and articles ==
-{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_IWEIGHT}},{{TAG|ML_FF_WTIFOR}},{{TAG|ML_FF_WTOTEN}}
+{{TAG|ML_LMLFF}}, {{TAG|ML_IWEIGHT}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTOTEN}}, {{TAG|ML_IALGO_LINREG}}
-{{sc|ML_FF_WTSIF|Examples|Examples that use this tag}}
+{{sc|ML_WTSIF|Examples|Examples that use this tag}}
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-[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]
+[[Category:INCAR tag]][[Category:Machine-learned force fields]]