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 |
| 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. |
| 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://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) |
| Data Objects | Too many to display |
| ColabFit ID | DS_hrt0twm503tr_0 |
| Files | colabfitspec.json |
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