Dataset
JARVIS-Polymer-Genome
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| Name | JARVIS-Polymer-Genome |
|---|---|
| Extended ID | JARVIS-Polymer-Genome__Huan-Mannodi-Kanakkithodi-Kim-Sharma-Pilania-Ramprasad__DS_dbgckv1il6v7_0 |
| Description | The JARVIS-Polymer-Genome dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Polymer Genome dataset, as created for the linked publication (Huan, T., Mannodi-Kanakkithodi, A., Kim, C. et al.). Structures were curated from existing sources and the original authors' works, removing redundant, identical structures before calculations, and removing redundant datapoints after calculations were performed. Band gap energies were calculated using two different DFT functionals: rPW86 and HSE06; atomization energy was calculated using rPW86. JARVIS is a set of tools and collected datasets built to meet current materials design challenges. |
| Authors |
Tran Doan Huan Arun Mannodi-Kanakkithodi Chiho Kim Vinit Sharma Ghanshyam Pilania Rampi Ramprasad |
| DOI |
10.60732/37f5fcea
https://commons.datacite.org/doi.org/10.60732/37f5fcea https://doi.datacite.org/dois/10.60732%2F37f5fcea https://doi.org/10.60732/37f5fcea Cite as: Huan, T. D., Mannodi-Kanakkithodi, A., Kim, C., Sharma, V., Pilania, G., and Ramprasad, R. "JARVIS-Polymer-Genome." ColabFit, 2023. https://doi.org/10.60732/37f5fcea. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomization_energy electronic_band_gap |
| Elements |
Al (0.03%) C (37.95%) Ca (0.07%) Cd (0.32%) Cl (0.28%) F (0.57%) H (44.74%) Hf (0.06%) Mg (0.09%) N (1.74%) O (11.26%) Pb (0.08%) S (1.64%) Sn (0.69%) Ti (0.11%) Zn (0.3%) Zr (0.06%) |
| Number of Configurations | 1,073 |
| Number of Atoms | 34,441 |
| Links |
https://ndownloader.figshare.com/files/26809907 https://doi.org/10.1038/sdata.2016.12 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_dbgckv1il6v7_0 |
| Files | colabfitspec.json |
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