Questions about ACSF descriptors

[xujingZR]

Hi,

I'm new here and I would like to develop new structural fingerprints based on ACSF descriptors. However, I am not familiar with C++, so I wrote a new Python code to compute G2 values instead. Unfortunately, I found that there are some discrepancies between my results and the results generated by the acsf_wrapper in C++. The errors seem to be larger with smaller etas and vice versa, and when eta is equal to 1.0, the error is 0.

Q1: One solution I'm considering is to directly call the computeG2() function in acsf.cpp. I added def("compute_g2", &ACSF::computeG2) as shown in the picture, but I'm not sure what I should do next to make my revision work.

Q2: Do you have any suggestions on how to revise the existing computeG2 function in C++ using Python? I would like to develop my descriptors in the dscribe framework, but I don't want to learn C++.

Any suggestions would be greatly appreciated.