Automated Organization Profile

Max-Planck-Institut fur Struktur und Dynamik der Materie

Current S-Index

0.7

Sum of Dataset Indices for all datasets

Average Dataset Index per Dataset

0.3

Average Dataset Index per dataset

Total Datasets

2

Total datasets in this organization

Average FAIR Score

13.5%

Average FAIR Score per dataset

Total Citations

0

Total citations to the organization's datasets

Total Mentions

0

Total mentions of the organization's datasets

S-Index Interpretation

S-Index Over Time

Cumulative Citations Over Time

Cumulative Mentions Over Time

Datasets

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.

Authors

  • Seiler, Hélène ;
  • Krynski, Marcin ;
  • Zahn, Daniela ;
  • Hammer, Sebastian ;
  • Windsor, Yoav William ;
  • Vasileiadis, Thomas ;
  • Pflaum, Jens ;
  • Ernstorfer, Ralph ;
  • Rossi, Mariana ;
  • Schwoerer, Heinrich
0 Citations0 Mentions13% FAIR0.3 Dataset Index
10.5281/zenodo.4659639April 2021

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.

Authors

  • Seiler, Hélène ;
  • Krynski, Marcin ;
  • Zahn, Daniela ;
  • Hammer, Sebastian ;
  • Windsor, Yoav William ;
  • Vasileiadis, Thomas ;
  • Pflaum, Jens ;
  • Ernstorfer, Ralph ;
  • Rossi, Mariana ;
  • Schwoerer, Heinrich
0 Citations0 Mentions13% FAIR0.3 Dataset Index
10.5281/zenodo.4659638April 2021