ML WTIFOR: Difference between revisions

From VASP Wiki
No edit summary
 
(9 intermediate revisions by 2 users not shown)
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.
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:INCAR tag]][[Category:Machine-learned force fields]]

Latest revision as of 13:31, 8 April 2022

ML_WTIFOR = [real] 

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.

Related tags and articles

ML_LMLFF, ML_IWEIGHT, ML_WTOTEN, ML_WTSIF, ML_IALGO_LINREG

Examples that use this tag