ML WTOTEN: Difference between revisions

Revision as of 11:00, 6 September 2021

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

@@ Line 1: / Line 1: @@
-{{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.
 ----
-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 ==
-{{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]]