ML WTSIF: Difference between revisions
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{{DISPLAYTITLE:ML_WTSIF}} | |||
{{TAGDEF|ML_WTSIF|[real]}} | {{TAGDEF|ML_WTSIF|[real]}} | ||
{{DEF|ML_WTSIF|5.0|if {{TAG|ML_IWEIGHT}}{{=}}1|1.0|otherwise}} | {{DEF|ML_WTSIF|5.0|if {{TAG|ML_IWEIGHT}}{{=}}1|1.0|otherwise}} | ||
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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 | {{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 | == Related tags and articles == | ||
{{TAG|ML_LMLFF}}, {{TAG|ML_IWEIGHT}},{{TAG|ML_WTIFOR}},{{TAG|ML_WTOTEN}} | {{TAG|ML_LMLFF}}, {{TAG|ML_IWEIGHT}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTOTEN}}, {{TAG|ML_IALGO_LINREG}} | ||
{{sc|ML_WTSIF|Examples|Examples that use this tag}} | {{sc|ML_WTSIF|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Machine | [[Category:INCAR tag]][[Category:Machine-learned force fields]] | ||
Latest revision as of 13:32, 8 April 2022
ML_WTSIF = [real]
| 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.
Related tags and articles
ML_LMLFF, ML_IWEIGHT, ML_WTIFOR, ML_WTOTEN, ML_IALGO_LINREG