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 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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To generate the graphs the scripts must be called in the simple following way:

First:

• ./nut-report.py charge-stat-file

Then:

• ./nut-plot.py set01-data.csv colorful 5

• ./nut-plot.py set01-data.csv blackwhite 5

• ./nut-plot.py set01-data.csv colorfulbig 5

• ./nut-plot.py set01-data.csv colorful-zoomed 5

• ./nut-plot.py set01-data.csv blackwhite-zoomed 5

• ./nut-plot.py set01-data.csv colorfulbig-zoomed 5

Figure and demonstrate as the correlation graphs include both all atom and individual atomic types dependency.

File:Set3 DE RMSD B3LYP 6311G NPA cross ideal all-summary.pgn
Figure 2: Detailed view of the LR parametrization settings for two distinct NEEMP executions differing in the best-performance selection metrics (R2 in left side image and RMSD in the right side image).