ML MRB1: Difference between revisions

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{{TAGDEF|ML_FF_MRB1_MB|[integer]|{{TAG|ML_FF_MRB2_MB}}/2}}
{{TAGDEF|ML_FF_MRB1_MB|[integer]|NINT({{TAG|ML_FF_RCUT1_MB}}/{{TAG|ML_FF_SION1_MB}})}}


Description: This tag sets the number of radial basis sets used to expand the atomic distribution for the radial descriptor within the machine learning force field method.
Description: This tag sets the number of radial basis sets used to expand the atomic distribution for the radial descriptor within the machine learning force field method.

Revision as of 10:24, 16 November 2020

ML_FF_MRB1_MB = [integer]
Default: ML_FF_MRB1_MB = NINT(ML_FF_RCUT1_MB/ML_FF_SION1_MB

Description: This tag sets the number of radial basis sets used to expand the atomic distribution for the radial descriptor within the machine learning force field method.


The value of ML_FF_MRB1_MB depends on the choice of the cut-off radius (ML_FF_RCUT1_MB and the width of the Gaussian functions used in the broadening of the atomic distributions ML_FF_SION1_MB. The error of the basis calculated on a predetermined grid is calculated on the beginning of the calculations (for details see reference [1]).

References



Related Tags and Sections

ML_FF_LMLFF, ML_FF_MRB2_MB, ML_FF_W1_MB, ML_FF_W2_MB

Examples that use this tag