ML RCUT1: Difference between revisions

Revision as of 18:14, 10 October 2021

ML_RCUT1 = [real]
Default: ML_RCUT1 = 5.0

Description: This flag sets the cutoff radius $R_{\text{cut}}$ for the radial descriptor $\rho _{i}^{(2)}(r)$ in the machine learning force field method as described in this section.

The unit of the cut-off radius is given in $\mathrm {\AA}$ . 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

Examples that use this tag

@@ Line 1: / Line 1: @@
 {{TAGDEF|ML_RCUT1|[real]|5.0}}
-Description: This flag sets the cutoff radius for the radial descriptor in the machine learning force field method.
+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 given in <math>\AA</math>.