ML MRB1: Difference between revisions
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{{TAGDEF|ML_FF_MRB1_MB|[integer]|NINT({{TAG|ML_FF_RCUT1_MB}}/{{TAG|ML_FF_SION1_MB}})}} | {{TAGDEF|ML_FF_MRB1_MB|[integer]|NINT({{TAG|ML_FF_RCUT1_MB}}/{{TAG|ML_FF_SION1_MB}}*1.5)}} | ||
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 15:53, 6 May 2021
ML_FF_MRB1_MB = [integer]
Default: ML_FF_MRB1_MB = NINT(ML_FF_RCUT1_MB/ML_FF_SION1_MB*1.5)
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_RCUT1_MB, ML_FF_RCUT2_MB, ML_FF_SION1_MB, ML_FF_SION2_MB