ML SION1: Difference between revisions

Revision as of 11:04, 6 September 2021

ML_SION1_MB = [real]
Default: ML_SION1_MB = 0.333333

Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions for the radial descriptor within the machine learning force field method.

The unit of ML_SION1 is in $\mathrm {\AA}$ . Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see ML_SION2) gives optimal results. The default value for ML_SION1 is chosen such that ML_SION2 becomes 0.5.

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_FF_SION1_MB|[real]|0.333333}}
+{{TAGDEF|ML_SION1_MB|[real]|0.333333}}
 Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions for the radial descriptor within the machine learning force field method.
 ----
-The unit of {{TAG|ML_FF_SION1_MB}} is in <math>\AA</math>.
+The unit of {{TAG|ML_SION1}} is in <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_FF_SION2_MB}}) gives optimal results.
+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.
-The default value for {{TAG|ML_FF_SION1_MB}} is chosen such that {{TAG|ML_FF_SION2_MB}} becomes 0.5.
+The default value for {{TAG|ML_SION1}} is chosen such that {{TAG|ML_SION2}} becomes 0.5.
 == Related Tags and Sections ==
-{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_SION2_MB}}, {{TAG|ML_FF_RCUT1_MB}}, {{TAG|ML_FF_RCUT2_MB}}, {{TAG|ML_FF_MRB1_MB}}, {{TAG|ML_FF_MRB2_MB}}
+{{TAG|ML_LMLFF}}, {{TAG|ML_SION2}}, {{TAG|ML_RCUT1}}, {{TAG|ML_RCUT2}}, {{TAG|ML_MRB1}}, {{TAG|ML_MRB2}}
-{{sc|ML_FF_SION1_MB|Examples|Examples that use this tag}}
+{{sc|ML_SION1|Examples|Examples that use this tag}}
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 [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]