ML MRB2: Difference between revisions
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{{TAGDEF|ML_FF_MRB2_MB|[integer]|{{TAG|ML_FF_MRB1_MB}}}} | {{TAGDEF|ML_FF_MRB2_MB|[integer]|{{TAG|ML_FF_MRB1_MB}}/1.5}} | ||
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 | ||
Revision as of 15:54, 6 May 2021
ML_FF_MRB2_MB = [integer]
Default: ML_FF_MRB2_MB = ML_FF_MRB1_MB/1.5
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