ML MRB2: Difference between revisions
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Description: This tag sets the number of radial basis sets used to expand the atomic distribution for the angular descriptor within the machine learning force field method. The code automatically determine {{TAG|ML_FF_MRB2_MB}} in such a way | Description: This tag sets the number of radial basis sets used to expand the atomic distribution for the angular descriptor within the machine learning force field method. The code automatically determine {{TAG|ML_FF_MRB2_MB}} in such a way | ||
the the error "Error in radial expansion:" | the the error "Error in radial expansion:" in the {{TAG|ML_LOGFILE}} is below a threshold. | ||
---- | ---- | ||
Revision as of 10:28, 16 November 2020
ML_FF_MRB2_MB = [integer]
Default: ML_FF_MRB2_MB = ML_FF_MRB1_MB
Description: This tag sets the number of radial basis sets used to expand the atomic distribution for the angular descriptor within the machine learning force field method. The code automatically determine ML_FF_MRB2_MB in such a way the the error "Error in radial expansion:" in the ML_LOGFILE is below a threshold.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_MRB1_MB, ML_FF_W1_MB, ML_FF_W1_MB, ML_FF_RCUT1_MB, ML_FF_RCUT2_MB, ML_FF_SION1_MB, ML_FF_SION2_MB