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ML FF MRB1 MB

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ML_FF_MRB1_MB = [integer]
Default: ML_FF_MRB1_MB = ML_FF_MRB2_MB/2 

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