ML SION2: Difference between revisions

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{{TAGDEF|ML_SION2|[real]|1.5*{{TAG|ML_SION1}}}}
{{TAGDEF|ML_SION2|[real]|1.5*{{TAG|ML_SION1}}}}


Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions of the angular descriptor within the machine learning force field method.
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]]).
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The unit of {{TAG|ML_SION2}} is in <math>\AA</math>.
The unit of {{TAG|ML_SION2}} is <math>\AA</math>.
Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see {{TAG|ML_SION2}}) gives optimal results.
{{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:}}
 


== Related Tags and Sections ==
== Related Tags and Sections ==

Revision as of 19:59, 10 October 2021

ML_SION2 = [real]
Default: ML_SION2 = 1.5*ML_SION1 

Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions of the angular descriptor within the machine learning force field method (see this section).


The unit of ML_SION2 is . 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.
  |}

Related Tags and Sections

ML_LMLFF, ML_SION1, ML_RCUT1, ML_RCUT2, ML_MRB1, ML_MRB2

Examples that use this tag