ML_LSPARSDES

ML_LSPARSDES = [logical]
Default: ML_LSPARSDES = .FALSE. 

Description: This tag specifies whether angular descriptor sparsification is enabled within the machine learning force field method.

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To use the sparsification of angular descriptors set the following tags:

• ML_LSPARSDES=.TRUE..
• The number of the highest eigenvalues $k$ to which the correlation is measured via the leverage scoring: ML_NRANK_SPARSDES.
• The ratio of the selected descriptors to the total number of descriptors: ML_RDES_SPARSDES. This tag controls the extent of the sparsification.

Related tags and articles

ML_LMLFF, ML_NRANK_SPARSDES, ML_RDES_SPARSDES

Examples that use this tag