NEEMP:Modes: Difference between revisions
No edit summary |
No edit summary |
||
| Line 9: | Line 9: | ||
'''''cross''''' : perform cross-validation | '''''cross''''' : perform cross-validation | ||
'''''params''''' : calculate EEM parameters (due to its complexity and relevance this mode is treated on a separate [[NEEMP | section]]) | '''''params''''' : calculate EEM parameters (due to its complexity and relevance this mode is treated on a separate [[NEEMP:parametrization | section]]) | ||
=Info (''-m info'')= | =Info (''-m info'')= | ||
Revision as of 09:53, 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 (due to its complexity and relevance this mode is treated on a separate section)