Batch fitting benchmark – powder electron diffraction

Outline

The aim of the benchmark is to fit a 3D dataset of fluence and time-dependent diffraction patterns from polycrystalline platinum (\(\mathrm{Pt}\)) [1,2]. Each diffraction pattern is a 1D intensity profile composed of more than 10 diffraction peaks.

  1. 04_Pt_Ediff.py (link)

Contains a full script with the option to run on the command line for batch fitting the powder electron diffraction data of polycrystalline \(\mathrm{Pt}\).

References

[1] D. Zahn, H. Seiler, Y. W. Windsor, R. Ernstorfer, Ultrafast lattice dynamics and electron-phonon coupling in platinum extracted with a global fitting approach for time-resolved polycrystalline diffraction data, arXiv:2012.10428.
[2] R. P. Xian, R. Ernstorfer, P. M. Pelz, Scalable multicomponent spectral analysis for high-throughput data annotation, arXiv:2102.05604.