NEEMP:Reports

All the graphs in NEEMP's article showing the correlation between reference charges and EEM charges, have been generated employing two python scripts, nut-report.py and nut.plot.py. The required input file must contain the charge statistics as shown in figure and can be obtained running NEEMP in the calculation or quality validation mode with the option --chg-stats-out (see here for details) :

Figure 8: Close-up from charge statistics file. Along with statistics for each molecule, ab-initio charges (3rd column), EEM charges (4th column) and their difference (5th column) are also printed out.

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