search

biklooost / PROPhet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
GNU General Public License v3.0
64 stars 26 forks source link

Not reproducing the same data #17

Open muthukumar2k3 opened 4 years ago

muthukumar2k3 commented 4 years ago

Dear Team,

I have installed the code on the HPC and trying to get the tutorial done. There is no issue in compiling and i can generate potential_C.

However i see the error range mentioned in the tutorial and the computed vale differs.

===== Tutorial

image

Computed

Minimum Error = -0.599408 Maximum Error = 85.6553 RMS Error = 31.163

Trying to figure out where the origin of this error is. If you have any ideas please let me know.

MK