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ML FF SION2 MB

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ML_FF_SION2_MB = [real] 

Default: ML_FF_SION2_MB = none if ML_FF_IBROAD2_MB=1
= 0.5 otherwise

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


This tag is only set if ML_FF_IBROAD2_MB is not equal 1. The unit of ML_FF_SION2_MB is in .

Related Tags and Sections

ML_FF_LMLFF, ML_FF_SION1_MB, ML_FF_MRB2_MB, ML_FF_IBROAD2_MB

Examples that use this tag