edwardtulane/mev-ued_simulation

Diffraction_simulation

Many thanks to Thomas Wolf for sharing & helping make Science an open endeavour. Original code here: https://github.com/ThomasJAWolf/Diffraction_simulation Simulates electron diffraction signal for molecular trajectories.

The trajectories used here are from the supporting infomation of "Probing ultrafast C–Br bond fission in the UV photochemistry of bromoform with core-to-valence transient absorption spectroscopy" https://dx.doi.org/10.1063/1.5113798

Simple code to simulate electron diffraction signals from molecular geometry files. The code is geared towards users of the MeV ultrafast electron diffraction facility at SLAC National Accelerator Laboratory (https://lcls.slac.stanford.edu/instruments/mev-ued) Details can be found in the comments of Diffraction.py. Apart from the file Diffraction.py, the repository contains several output files of the ELSEPA program (https://github.com/eScatter/elsepa) for different elements