NEEMP:Modes: Difference between revisions
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'''NEEMP''' features several functionalities, each of those can be selected by the option ''--mode'' or ''-m'' combined with one of the following keywords: | '''NEEMP''' features several functionalities, each of those can be selected by the option ''--mode'' or ''-m'' combined with one of the following keywords: | ||
'' | '''''info''''' : display information about the training set | ||
''[[NEEMP | cover]]'' : display how many molecules are covered by the given parameters set | ''[[NEEMP | cover]]'' : display how many molecules are covered by the given parameters set | ||
Revision as of 09:45, 28 May 2016
NEEMP features several functionalities, each of those can be selected by the option --mode or -m combined with one of the following keywords:
info : display information about the training set
cover : display how many molecules are covered by the given parameters set
charges : calculate EEM charges
cross : perform cross-validation
params : calculate EEM parameters