ML MRB1

ML_MRB1 = [integer]
Default: ML_MRB1 = 8 

Description: This tag sets the number $N_{\text{R}}^{0}$ of radial basis functions used to expand the radial descriptor $\rho _{i}^{(2)}(r)$ within the machine learning force field method.

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The radial descriptor is constructed from

$\rho _{i}^{(2)}\left(r\right)={\frac {1}{4\pi }}\int \rho _{i}\left(r{\hat {\mathbf {r} }}\right)d{\hat {\mathbf {r} }},\quad {\text{where}}\quad \rho _{i}\left(\mathbf {r} \right)=\sum \limits _{j=1}^{N_{\mathrm {a} }}f_{\mathrm {cut} }\left(r_{ij}\right)g\left(\mathbf {r} -\mathbf {r} _{ij}\right)$

and $g\left(\mathbf {r} \right)$ is an approximation of the delta function. In practice, the continuous function above is transformed into a discrete set of numbers by expanding it into a set of radial basis functions $\chi _{nl}(r)$ (see this section for more details):

$\rho _{i}^{(2)}\left(r\right)={\frac {1}{\sqrt {4\pi }}}\sum \limits _{n=1}^{N_{\mathrm {R} }^{0}}c_{n00}^{i}\chi _{nl}\left(r\right).$

The tag ML_MRB1 sets the number $N_{\text{R}}^{0}$ of radial basis functions to use in this expansion. The value of ML_MRB1 is the default value for ML_MRB2.

Related Tags and Sections

ML_LMLFF, ML_MRB2, ML_W1, ML_RCUT1, ML_SION1

Examples that use this tag

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