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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