ML SION2

ML_SION2 = [real]
Default: ML_SION2 = ML_SION1 

Description: This tag specifies the width $\sigma_\text{atom}$ of the Gaussian functions used for broadening the atomic distributions of the angular descriptor $\rho^{(3)}_i(r)$ within the machine learning force field method (see this section).

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The unit of ML_SION2 is $\AA$.

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.

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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