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ML FF SION1 MB

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ML_FF_SION1_MB = [real]
Default: ML_FF_SION1_MB = 0.333333 

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.


The unit of ML_FF_SION1_MB is in . Test calculations showed that a 1.5 smaller value for the broadening of the radial descriptor compared to the angular descriptor (see ML_FF_SION2_MB) gives optimal results. The default value for ML_FF_SION1_MB is chosen such that ML_FF_SION2_MB becomes 0.5. This tag is not used if ML_FF_IBROAD1_MB=1 (which is not the default).

Related Tags and Sections

ML_FF_LMLFF, ML_FF_SION2_MB, ML_FF_RCUT1_MB, ML_FF_RCUT2_MB, ML_FF_MRB1_MB, ML_FF_MRB2_MB

Examples that use this tag