ML RCUT1: Difference between revisions
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Description: This flag sets the cutoff radius <math>R_\text{cut}</math> for the radial descriptor <math>\rho^{(2)}_i(r)</math> in the machine learning force field method as described in [[Machine learning force field: Theory#Descriptors|this section]]. | Description: This flag sets the cutoff radius <math>R_\text{cut}</math> for the radial descriptor <math>\rho^{(2)}_i(r)</math> in the machine learning force field method as described in [[Machine learning force field: Theory#Descriptors|this section]]. | ||
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The unit of the cut-off radius is | The unit of the cut-off radius is <math>\AA</math>. | ||
The value of {{TAG|ML_RCUT1}} is the default value for {{TAG|ML_RCUT2}}. | The value of {{TAG|ML_RCUT1}} is the default value for {{TAG|ML_RCUT2}}. | ||
Revision as of 20:55, 10 October 2021
ML_RCUT1 = [real]
Default: ML_RCUT1 = 5.0
Description: This flag sets the cutoff radius for the radial descriptor in the machine learning force field method as described in this section.
The unit of the cut-off radius is . The value of ML_RCUT1 is the default value for ML_RCUT2.
Related Tags and Sections
ML_LMLFF, ML_RCUT2, ML_W1, ML_SION1, ML_SION2