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ML LSPARSDES

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

Description: This tag specifies whether sparsification of the angular descriptors is done within machine learning force fields or not.


For details on the theory of angular descriptor sparsification see here.

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

  • ML_LSPARSDES=.TRUE..
  • The number of the highest eigenvalues 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 Sections

ML_LMLFF, ML_NRANK_SPARSDES, ML_RDES_SPARSDES

Examples that use this tag