ML SION2

ML_SION2 = [real]
Default: ML_SION2 = 1.5*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 $\rho _{i}^{(3)}(r)$ within the machine learning force field method (see this section).

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The unit of ML_SION2 is $\mathrm {\AA}$. Background:{| style="border: 0px solid #2C68FC; padding: 5px; background: #F0F4FF"

  | Tip: Our test calculations indicate that a ratio ML_SION2 / ML_SION1 = 1.5 results in an optimal training performance. Furthermore, a value of 0.5 was found to be a good default value for ML_SION2. Both findings together result in the default value for ML_SION1.
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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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