ML SION2
ML_SION2 = [real]
Default: ML_SION2 = 1.5*ML_SION1
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_SION2 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_SION2) gives optimal results.
Related Tags and Sections
ML_LMLFF, ML_SION1, ML_RCUT1, ML_RCUT2, ML_MRB1, ML_MRB2