ML SION2

ML_SION2 = [real]
Default: ML_SION2 = 1.5*ML_SION1 

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_SION2 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_SION2) gives optimal results.

Related Tags and Sections

ML_LMLFF, ML_SION1, ML_RCUT1, ML_RCUT2, ML_MRB1, ML_MRB2

Examples that use this tag

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