ML SION2: Difference between revisions

Revision as of 20:26, 10 October 2021

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).

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

@@ Line 1: / Line 1: @@
-{{TAGDEF|ML_SION2|[real]|1.5*{{TAG|ML_SION1}}}}
+{{TAGDEF|ML_SION2|[real]|{{TAG|ML_SION1}}}}
 Description: This tag specifies the width <math>\sigma_\text{atom}</math> of the Gaussian functions used for broadening the atomic distributions of the angular descriptor <math>\rho^{(3)}_i(r)</math> within the machine learning force field method (see [[Machine learning force field: Theory#Descriptors|this section]]).
 ----
 The unit of {{TAG|ML_SION2}} is <math>\AA</math>.
-{{BOX|tip|Our test calculations indicate that a ratio {{TAG|ML_SION2}} / {{TAG|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 {{TAG|ML_SION2}}. Both findings together result in the default value for {{TAG|ML_SION1}}.|Background:}}
+{{BOX|note|Our test calculations indicate that {{TAG|ML_SION1}} {{=}} {{TAG|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 ==