ML MRB2: Difference between revisions
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{{TAGDEF|ML_FF_MRB2_MB|[integer]| | {{TAGDEF|ML_FF_MRB2_MB|[integer]|automatic}} | ||
Description: This tag sets the number of radial basis sets used to expand the atomic distribution for the angular descriptor | 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 MRB2 in such a way | ||
the the error "Error in radial expansion:" (see ML_LOGFILE) is below a threshold. | |||
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Revision as of 10:42, 12 November 2020
ML_FF_MRB2_MB = [integer]
Default: ML_FF_MRB2_MB = automatic
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 MRB2 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_W2_MB