ML SION1: Difference between revisions

Revision as of 18:28, 10 October 2021

ML_SION1 = [real]
Default: ML_SION1 = 0.333333

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

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_SION1|[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.
+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]]).
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