ML RCUT1: Difference between revisions
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Revision as of 06:49, 23 August 2021
ML_FF_RCUT1_MB = [real]
Default: ML_FF_RCUT1_MB = 5.0
Description: This flag sets the cutoff radius for the radial descriptor in the machine learning force field method.
The unit of the cut-off radius is given in . The value of ML_FF_RCUT1_MB is the default value for ML_FF_RCUT2_MB.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_RCUT2_MB, ML_FF_W1_MB, ML_FF_SION1_MB, ML_FF_SION2_MB