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 [math]\displaystyle{ s_{\mathrm{w}} }[/math] for the fitting in the machine learning force field method.

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 [math]\displaystyle{ s_{\mathrm{v}} }[/math] (see ML_SIGV0) constant at 1.

For the theory of this regularization parameter see this section.

Related tags and articles