search

jszopi / repESP

Reproducing molecular ESP from partial charges and more
GNU General Public License v3.0
6 stars 7 forks source link

Add another measure of relative fit errors alongside RRMS #9

Open jszopi opened 8 years ago

jszopi commented 8 years ago

@ph265 requested square root of the mean of relative errors squared. This should be implemented in the library and exposed through eval_fit.py CLI script.