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ML WTOTEN

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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, ML_IALGO_LINREG

Examples that use this tag