Dataset

JARVIS_HOPV


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Name JARVIS_HOPV
Extended ID JARVIS_HOPV_LopezPyzer-KnappSimmLutzowLiSeressHachmannAspuru-Guzik__DS_rwb8fuu3dc3r_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
Elements C (51.77%)
H (36.51%)
N (3.11%)
S (5.72%)
O (2.51%)
F (0.23%)
Si (0.15%)
Se (0.0%)
Number of Data Objects 4,855
Number of Configurations 4,855
Number of Atoms 343,972
Links https://doi.org/10.1038/sdata.2016.86
https://jarvis.nist.gov/
https://ndownloader.figshare.com/files/28814184
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_rwb8fuu3dc3r_0
Files colabfitspec.json

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