ML LSPARSDES: Difference between revisions
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Description: Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method. | Description: Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method. | ||
{{NB|mind|This tag is only available as of | {{NB|mind|This tag is only available as of VASP6.5.0.}} | ||
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Revision as of 09:17, 15 November 2023
ML_LSPARSDES = [logical]
Default: ML_LSPARSDES = .FALSE.
Description: Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method.
| Mind: This tag is only available as of VASP6.5.0. |
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.