ML MRB1: Difference between revisions
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== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_MRB2_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG| | {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_MRB2_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_RCUT1_MB}}, {{TAG|ML_FF_RCUT2_MB}}, {{TAG|ML_FF_SION1_MB}}, {{TAG|ML_FF_SION2_MB}} | ||
{{sc|ML_FF_MRB1_MB|Examples|Examples that use this tag}} | {{sc|ML_FF_MRB1_MB|Examples|Examples that use this tag}} | ||
Revision as of 10:25, 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_RCUT1_MB, ML_FF_RCUT2_MB, ML_FF_SION1_MB, ML_FF_SION2_MB