ML SION1: Difference between revisions

Revision as of 20:38, 10 October 2021

ML_SION1 = [real]
Default: ML_SION1 = 0.5

Description: This tag specifies the width $\sigma_\text{atom}$ of the Gaussian functions used for broadening the atomic distributions of the radial descriptor $\rho^{(2)}_i(r)$ within the machine learning force field method (see this section).

The unit of ML_SION1 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_SION2, ML_RCUT1, ML_RCUT2, ML_MRB1, ML_MRB2

Examples that use this tag

@@ Line 1: / Line 1: @@
 {{TAGDEF|ML_SION1|[real]|0.5}}
-Description: This tag specifies the width <math>\sigma_\text{atom}</math> of the Gaussian functions used for broadening the atomic distributions for the radial descriptor <math>\rho^{(2)}_i(r)</math> within the machine learning force field method (see [[Machine learning force field: Theory#Descriptors|this section]]).
+Description: This tag specifies the width <math>\sigma_\text{atom}</math> of the Gaussian functions used for broadening the atomic distributions of the radial descriptor <math>\rho^{(2)}_i(r)</math> within the machine learning force field method (see [[Machine learning force field: Theory#Descriptors|this section]]).
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