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 .
|Mind: The number of angular descriptor expansion coefficients scales quadratically with set by this tag. It also depends on ML_LMAX2 and the number of elements.
ML_LMLFF, ML_LMAX2, ML_MRB1, ML_W1, ML_RCUT2, ML_SION2
Examples that use this tag