ML WTSIF

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Revision as of 09:53, 10 November 2021 by Singraber (talk | contribs)

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 Sections

ML_LMLFF, ML_IWEIGHT, ML_WTIFOR, ML_WTOTEN, ML_IALGO_LINREG

Examples that use this tag