ML SION1: Difference between revisions
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{{TAGDEF|ML_SION1|[real]|0.333333}} | {{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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Revision as of 18:28, 10 October 2021
ML_SION1 = [real]
Default: ML_SION1 = 0.333333
Description: This tag specifies the width [math]\displaystyle{ \sigma_\text{atom} }[/math] of the Gaussian functions used for broadening the atomic distributions for the radial descriptor [math]\displaystyle{ \rho^{(2)}_i(r) }[/math] within the machine learning force field method (see this section).
The unit of ML_SION1 is in [math]\displaystyle{ \AA }[/math]. 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