ML SION2

ML_FF_SION2_MB = [real] 

Default: ML_FF_SION2_MB	= none	if ML_FF_IBROAD2_MB=1
	= 0.5	otherwise

Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions of the angular descriptor within the machine learning force field method.

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The unit of ML_FF_SION2_MB is in $\AA$. Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see ML_FF_SION2_MB) gives optimal results.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_SION1_MB, ML_FF_MRB1_MB, ML_FF_MRB2_MB, ML_FF_IBROAD2_MB

Examples that use this tag

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