Datasets:

colabfit
/

JARVIS_OMDB

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: JARVIS OMDB

Cite this dataset
Olsthoorn, B., Geilhufe, R. M., Borysov, S. S., and Balatsky, A. V. JARVIS OMDB. ColabFit, 2023. https://doi.org/10.60732/a375b3dc

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_hrt0twm503tr_0

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Dataset Name

JARVIS OMDB

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.

Dataset authors

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

Publication

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

Original data link

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

License

CC-BY-4.0

Number of unique molecular configurations

12497

Number of atoms

1061362

Elements included

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, H, Hf, Hg, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Te, Ti, Tl, U, V, W, Y, Zn, Zr

Properties included

electronic band gap

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

Cite this dataset Olsthoorn, B., Geilhufe, R. M., Borysov, S. S., and Balatsky, A. V. JARVIS OMDB. ColabFit, 2023. https://doi.org/10.60732/a375b3dc