ML_SIGW0

ML_SIGW0 = [real]
Default: none 

Default: ML_SIGW0	= 1E-7	for ML_MODE = REFIT
	= 1.0	else

Description: This flag sets the precision parameter $s_{\mathrm{w}}$ (see here for definition) for the fitting in the machine learning force field method.

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The default value for ML_MODE=REFIT works reliable in most calculations.

However, if the regularization needs to be controlled manually, like e.g. in the fitting via singular value decomposition (ML_MODE=REFIT or ML_IALGO_LINREG=4), the best is to control the regularization via this parameter and keep the noise paramter $s_{\mathrm{v}}$ (see ML_SIGV0) constant at 1.

For the theory of this regularization parameter see this section.

Related tags and articles

ML_LMLFF, ML_MODE, ML_IREG, ML_SIGV0, ML_IALGO_LINREG

Examples that use this tag

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