ML WTOTEN: Difference between revisions
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{{TAGDEF|ML_FF_WTOTEN|[real]}} | {{TAGDEF|ML_FF_WTOTEN|[real]}} | ||
{{DEF|ML_FF_WTOTEN|0.005|if {{TAG|ML_FF_IWEIGHT}}{{=}}1| | {{DEF|ML_FF_WTOTEN|0.005|if {{TAG|ML_FF_IWEIGHT}}{{=}}1|10.0|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. | 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 unit eV/atom and is used to divide the data by it. For {{TAG|ML_FF_IWEIGHT}}=2 and 3 the weights are unitless and | 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. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 13:21, 13 November 2020
ML_FF_WTOTEN = [real]
| Default: ML_FF_WTOTEN | = 0.005 | if ML_FF_IWEIGHT=1 |
| = 10.0 | 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_FF_IWEIGHT=1 the weight has a unit of eV/atom and is used to divide the data by it. For ML_FF_IWEIGHT=2 and 3 the weights are unitless and the data is multiplied by the weight.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_IWEIGHT,ML_FF_WTIFOR,ML_FF_WTSIF