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ML SION1

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ML_SION1 = [real]
Default: ML_SION1 = 0.5 

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


The radial descriptor is constructed from

and is the following approximation of the delta function:

The tag ML_SION1 sets the width of the above Gaussian function (see this section for more details).

Tip: Our test calculations indicate that ML_SION1 = ML_SION2 results in an optimal training performance. Furthermore, a value of 0.5 was found to be a good default value for both. However, the best choice is system-dependent, careful testing may improve machine learning results.

The unit of ML_SION1 is .

Related Tags and Sections

ML_LMLFF, ML_SION2, ML_RCUT1, ML_RCUT2, ML_MRB1, ML_MRB2

Examples that use this tag