Femtosecond electron diffraction and theoretical study of dynamics data of pentacene single crystals

Experimental data of pentacene single crystals: Femtosecond electron diffraction data of pentacene single crystals measured at the Fritz Haber Institute in Berlin.The dataset contains an experiment for a long time range (measurement_1) and another experiment for a short time range (measurement_2). Theory data of pentacene single crystals: DFT - relaxation data obtained with Octopus and FHI-AIMS codes. Initial settings and resulting structures are included. This folder also contains results of phonons calculations performed with FHI-AIMS and Phonopy. md - this folder contains MD settings as well as obtained trajectories of equilibrium and out of equilibrium calculations. In each case, results of six parallel runs are included. diffraction - the folder contains diffraction data obtained from each of the six parallel runs, where the molecular dynamics trajectories were sampled every 250 fs. Data are divided for “equilibrium” and “out_of_equilibrium” sub folders. The diffraction data is stored in "out.npz" files that requires Python and NumPy to access. TDDFT - contains TDDFT results obtained with Octopus code. The “td.general” contains laser pulse data and atomic trajectories during the simulation.