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Difference between revisions of "ML FF MB MB"

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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]]
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]

Revision as of 15:19, 29 February 2020

ML_FF_MB_MB = [integer]
Default: ML_FF_MB_MB = 1500 

Description: This flag sets the maximum number of local configurations (basis sets) describing the many-body interactions in the machine learning force field method.

The default value is usually a safe value but should be set to a higher value as soon as it is reached. When this happens the code stops and gives an error instructing to increase ML_FF_MB_MB. In all cases the previous learning calculation should be repeated. By using ML_FF_LBASIS_DISCARD=.FALSE. (default setting for this tag) it can be easily detected if ML_FF_MB_MB is reached, since the learning would simply stop.

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