--- 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 #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org
# 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).
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)