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:" (see ML_LOGFILE) is below a threshold. | the the error "Error in radial expansion:" (see {{TAG|ML_LOGFILE}}) is below a threshold. | ||
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Revision as of 10:27, 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:" (see 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