ML MRB2

From VASP Wiki
Revision as of 12:44, 13 October 2021 by Singraber (talk | contribs)

ML_MRB2 = [integer]
Default: ML_MRB2 = ML_MRB1 

Description: This tag sets the number (for all ) of radial basis functions used to expand the angular descriptor within the machine learning force field method.


The angular descriptor is constructed from

and 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 and Legendre polynomials (see this section for more details):

The tag ML_MRB2 sets the number of radial basis functions to use in this expansion. The same number is used for all .

Related Tags and Sections

ML_LMLFF, ML_LMAX2, ML_MRB1, ML_W1, ML_RCUT2, ML_SION2

Examples that use this tag