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ML FF MB MB

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Revision as of 16:22, 13 May 2019 by Karsai (talk | contribs)
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ML_FF_MB_MB = [integer]
Default: ML_FF_MB_MB = 1000 

Description: This flag sets the maximum number of 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. In this case 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.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_LBASIS_DISCARD, ML_FF_MCONF, ML_FF_LCONF_DISCARD

Examples that use this tag