Name: JARVIS OMDB
License: CC-BY-4.0

Dataset

JARVIS_OMDB

Download Original Data Files 15.5 MB

Download Dataset Parquet Files 27.4 MB

Download Dataset XYZ Files 19.7 MB

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Species content of dataset

Name :

JARVIS_OMDB

Authors :

Bart Olsthoorn, R. Matthias Geilhufe, Stanislav S. Borysov, Alexander V. Balatsky

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.

DOI :

https://doi.org/10.60732/a375b3dc https://commons.datacite.org/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.

ColabFit ID :

DS_hrt0twm503tr_0

Extended ID :

JARVIS_OMDB__Olsthoorn-Geilhufe-Borysov-Balatsky__DS_hrt0twm503tr_0

Date Added :

2023-08-30

License :

CC-BY-4.0

Downloads :

Num. Configurations :

12,497

Num. Atoms :

1,061,362

Calculated Property Types :

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%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1002/qute.201900023

Data Source Link :

https://ndownloader.figshare.com/files/28501761

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