Datasets:

colabfit
/

JARVIS-Polymer-Genome

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-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

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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

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 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