ML SION2: Difference between revisions
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Revision as of 06:51, 23 August 2021
ML_FF_SION2_MB = [real]
Default: ML_FF_SION2_MB = 1.5*ML_FF_SION1_MB
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.
The unit of ML_FF_SION2_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.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_SION1_MB, ML_FF_RCUT1_MB, ML_FF_RCUT2_MB, ML_FF_MRB1_MB, ML_FF_MRB2_MB