ML LSPARSDES: Difference between revisions
No edit summary |
No edit summary |
||
| Line 3: | Line 3: | ||
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 VASP 6. | {{NB|mind|This tag is only available as of VASP 6.4.3.}} | ||
---- | ---- | ||
Revision as of 21:33, 7 February 2024
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 VASP 6.4.3. |
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.