colabfit/JARVIS-Polymer-Genome
Cite this dataset 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 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_dbgckv1il6v7_0 Visit the ColabFit Exchange to search additional datasets by author… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS-Polymer-Genome.
<details><summary>Cite this dataset </summary>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</details>
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/DSdbgckv1il6v70
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
JARVIS-Polymer-Genome
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.
Dataset authors
Tran Doan Huan, Arun Mannodi-Kanakkithodi, Chiho Kim, Vinit Sharma, Ghanshyam Pilania, Rampi Ramprasad
Publication
https://doi.org/10.1038/sdata.2016.12
Original data link
https://ndownloader.figshare.com/files/26809907
License
CC-BY-4.0
Number of unique molecular configurations
1073
Number of atoms
34441
Elements included
Al, C, Ca, Cd, Cl, F, H, Hf, Mg, N, O, Pb, S, Sn, Ti, Zn, Zr
Properties included
atomization energy, electronic band gap <br> <hr>
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. Ifcs/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). <br>