Hi,
I am trying to fit an interatomic potential using SNAP and hope you can help me in that regard. Is it possible for me to get access to python script used for fitting the potential, fitsnap.py?
If the access is restricted, can you please suggest me how to obtain bispectrum data for a group of atomic configurations. I can do it for a single configuration by reading the atomic coordinates and was wondering if there is an in-built capability in Lammps that can generate for a large number of configurations.
Thanks a lot for your help.
Regards,
Gur