Dataset

JARVIS_OMDB


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Name JARVIS_OMDB
Extended ID JARVIS_OMDB__Olsthoorn-Geilhufe-Borysov-Balatsky__DS_hrt0twm503tr_0
Description The JARVIS_OMDB dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Organic Materials Database (OMDB): a dataset of 12,500 crystal materials for the purpose of training models for the prediction of properties for complex and lattice-periodic organic crystals with large numbers of atoms per unit cell. Dataset covers 69 space groups, 65 elements; averages 82 atoms per unit cell. This dataset also includes classical force-field inspired descriptors (CFID) for each configuration. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Authors Bart Olsthoorn
R. Matthias Geilhufe
Stanislav S. Borysov
Alexander V. Balatsky
DOI 10.60732/a375b3dc
https://commons.datacite.org/doi.org/10.60732/a375b3dc
https://doi.datacite.org/dois/10.60732%2Fa375b3dc
https://doi.org/10.60732/a375b3dc

Cite as: Olsthoorn, B., Geilhufe, R. M., Borysov, S. S., and Balatsky, A. V. "JARVIS OMDB." ColabFit, 2023. https://doi.org/10.60732/a375b3dc.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
electronic_band_gap
Elements Ag (0.02%)
Al (0.01%)
As (0.01%)
Au (0.01%)
B (0.25%)
Ba (0.0%)
Be (0.0%)
Bi (0.01%)
Br (0.37%)
C (40.55%)
Ca (0.0%)
Cd (0.01%)
Cl (0.61%)
Co (0.01%)
Cr (0.01%)
Cs (0.0%)
Cu (0.02%)
F (0.83%)
Fe (0.07%)
Ga (0.01%)
Ge (0.01%)
H (43.58%)
Hf (0.0%)
Hg (0.01%)
I (0.15%)
In (0.0%)
Ir (0.01%)
K (0.01%)
La (0.0%)
Li (0.01%)
Lu (0.0%)
Mg (0.01%)
Mn (0.01%)
Mo (0.01%)
N (4.54%)
Na (0.01%)
Nb (0.0%)
Ni (0.01%)
O (7.67%)
Os (0.01%)
P (0.13%)
Pb (0.01%)
Pd (0.03%)
Pt (0.02%)
Rb (0.0%)
Re (0.01%)
Rh (0.01%)
Ru (0.03%)
S (0.65%)
Sb (0.01%)
Sc (0.0%)
Se (0.06%)
Si (0.09%)
Sn (0.01%)
Sr (0.0%)
Ta (0.0%)
Te (0.01%)
Ti (0.01%)
Tl (0.0%)
U (0.0%)
V (0.0%)
W (0.01%)
Y (0.0%)
Zn (0.02%)
Zr (0.0%)
Number of Configurations 12,497
Number of Atoms 1,061,362
Links https://ndownloader.figshare.com/files/28501761
https://doi.org/10.1002/qute.201900023
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_hrt0twm503tr_0
Files colabfitspec.json

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