ML SION1: Difference between revisions

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{{TAGDEF|ML_SION1|[real]|0.5}}
{{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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Revision as of 20:38, 10 October 2021

ML_SION1 = [real]
Default: ML_SION1 = 0.5 

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


The unit of ML_SION1 is .

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