ML WTIFOR: Difference between revisions

Latest revision as of 13:31, 8 April 2022

Default: ML_WTIFOR	= 0.05	if ML_IWEIGHT=1
	= 1.0	otherwise

Description: This tag sets the weight for the scaling of the forces 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 eV/Angstrom 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_WTIFOR|[real]}}
+{{DISPLAYTITLE:ML_WTIFOR}}
-{{DEF|ML_FF_WTIFOR|0.05|if {{TAG|ML_FF_IWEIGHT}}{{=}}1|1.0|otherwise}}
+{{TAGDEF|ML_WTIFOR|[real]}}
+{{DEF|ML_WTIFOR|0.05|if {{TAG|ML_IWEIGHT}}{{=}}1|1.0|otherwise}}
 Description: This tag sets the weight for the scaling of the forces in the training data within the machine learning force field method.
 ----
-If {{TAG|ML_FF_IWEIGHT}}=1 the weight has unit eV/Angstrom 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 eV/Angstrom 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_WTOTEN}},{{TAG|ML_FF_WTSIF}}
+{{TAG|ML_LMLFF}}, {{TAG|ML_IWEIGHT}}, {{TAG|ML_WTOTEN}}, {{TAG|ML_WTSIF}}, {{TAG|ML_IALGO_LINREG}}
-{{sc|ML_FF_WTIFOR|Examples|Examples that use this tag}}
+{{sc|ML_WTIFOR|Examples|Examples that use this tag}}
 ----
-[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:VASP6]]
+[[Category:INCAR tag]][[Category:Machine-learned force fields]]