ML WTOTEN: Difference between revisions
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== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_LMLFF}}, {{TAG|ML_IWEIGHT}},{{TAG|ML_WTIFOR}},{{TAG|ML_WTSIF}} | {{TAG|ML_LMLFF}}, {{TAG|ML_IWEIGHT}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTSIF}} | ||
{{sc|ML_WTOTEN|Examples|Examples that use this tag}} | {{sc|ML_WTOTEN|Examples|Examples that use this tag}} | ||
Revision as of 11:00, 6 September 2021
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.
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