Download Dataset XYZ file

Extended ID JARVIS_HOPV_LopezPyzer-KnappSimmLutzowLiSeressHachmannAspuru-Guzik__DS_mvuwxu67yrdy_0
Description The JARVIS_HOPV dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Harvard organic photovoltaic (HOPV) dataset, collated experimental data from the literature. Quantum-chemical calculations are performed using five functionals: NP86, PBE0, B3LYP, M06-2X and basis sets. In addition to HOMO, LUMO and gap energies, calculations include open circuit potentials (Voc), short circuit current density (Jsc) and percent conversion efficiency (PCE). JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Authors Steven A. Lopez
Edward O. Pyzer-Knapp
Gregor N. Simm
Trevor Lutzow
Kewei Li
Laszlo R. Seress
Johannes Hachmann
Alán Aspuru-Guzik
DOI 10.60732/dd75059d

Cite as: Lopez, S. A., Pyzer-Knapp, E. O., Simm, G. N., Lutzow, T., Li, K., Seress, L. R., Hachmann, J., and Aspuru-Guzik, A. "JARVIS HOPV." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (51.77%)
H (36.51%)
N (3.11%)
S (5.72%)
O (2.51%)
Si (0.15%)
F (0.23%)
Se (0.0%)
Number of Data Objects 4,855
Number of Configurations 4,855
Number of Atoms 343,972
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_mvuwxu67yrdy_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.