ML WTOTEN: Difference between revisions
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{{DISPLAYTITLE:ML_WTOTEN}} | |||
{{TAGDEF|ML_WTOTEN|[real]}} | {{TAGDEF|ML_WTOTEN|[real]}} | ||
{{DEF|ML_WTOTEN|0.005|if {{TAG|ML_IWEIGHT}}{{=}}1|1.0|otherwise}} | {{DEF|ML_WTOTEN|0.005|if {{TAG|ML_IWEIGHT}}{{=}}1|1.0|otherwise}} | ||
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{{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 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. | {{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 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 | == Related tags and articles == | ||
{{TAG|ML_LMLFF}}, {{TAG|ML_IWEIGHT}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTSIF}}, {{TAG|ML_IALGO_LINREG}} | {{TAG|ML_LMLFF}}, {{TAG|ML_IWEIGHT}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTSIF}}, {{TAG|ML_IALGO_LINREG}} | ||
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields | [[Category:INCAR tag]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]] | ||
Revision as of 07:45, 7 April 2022
ML_WTOTEN = [real]
| 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.
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 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 articles
ML_LMLFF, ML_IWEIGHT, ML_WTIFOR, ML_WTSIF, ML_IALGO_LINREG