ML SION1

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Revision as of 22:45, 4 June 2019 by Karsai (talk | contribs)

ML_FF_SION1_MB = [real] 

Default: ML_FF_SION1_MB = none if ML_FF_IBROAD1_MB=1
= 0.5 otherwise

Description: This tag specifies the width of the Gaussian functions used for broadening the atomic distributions for the radial descriptor within the machine learning force field method.


This tag is only set if ML_FF_IBROAD1_MB is not equal 1.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_SION2_MB, ML_FF_IBROAD1_MB, ML_FF_IBROAD2_MB

Examples that use this tag