Dataset

JARVIS_OMDB



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Name JARVIS_OMDB
Extended ID JARVIS_OMDB_OlsthoornGeilhufeBorysovBalatsky__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
Elements C (40.55%)
H (43.58%)
N (4.54%)
O (7.67%)
S (0.65%)
Pt (0.02%)
P (0.13%)
Cl (0.61%)
Ru (0.03%)
F (0.83%)
B (0.25%)
I (0.15%)
Br (0.37%)
Mg (0.01%)
Pb (0.01%)
Si (0.09%)
Pd (0.03%)
Fe (0.07%)
Ge (0.01%)
Ga (0.01%)
Sn (0.01%)
Li (0.01%)
Na (0.01%)
Zn (0.02%)
W (0.01%)
Ag (0.02%)
Ti (0.01%)
In (0.0%)
Mo (0.01%)
Rh (0.01%)
Bi (0.01%)
Co (0.01%)
Hg (0.01%)
Se (0.06%)
Ni (0.01%)
Te (0.01%)
Sb (0.01%)
Cr (0.01%)
Re (0.01%)
K (0.01%)
Ca (0.0%)
Ir (0.01%)
Cu (0.02%)
Mn (0.01%)
Au (0.01%)
Al (0.01%)
Tl (0.0%)
Sc (0.0%)
Sr (0.0%)
As (0.01%)
V (0.0%)
Be (0.0%)
U (0.0%)
Ba (0.0%)
Cs (0.0%)
Zr (0.0%)
Os (0.01%)
Cd (0.01%)
Y (0.0%)
Lu (0.0%)
Ta (0.0%)
Hf (0.0%)
Nb (0.0%)
Rb (0.0%)
La (0.0%)
Number of Data Objects 12,497
Number of Configurations 12,497
Number of Atoms 1,061,362
Links https://doi.org/10.1002/qute.201900023
https://ndownloader.figshare.com/files/28501761
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_hrt0twm503tr_0
Files colabfitspec.json

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