Datasets:

colabfit
/

JARVIS_mlearn

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: JARVIS mlearn

Cite this dataset
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. JARVIS mlearn. ColabFit, 2023. https://doi.org/10.60732/f3f6ad68

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_g9sra4y8efji_0

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https://materials.colabfit.org

Dataset Name

JARVIS mlearn

Description

The JARVIS_mlearn dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Organic Materials Database (OMDB): a dataset of 12,500 crystal materials for the purpose of training models for the prediction of properties for complex and lattice-periodic organic crystals with large numbers of atoms per unit cell. Dataset covers 69 space groups, 65 elements; averages 82 atoms per unit cell. This dataset also includes classical force-field inspired descriptors (CFID) for each configuration. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.

Dataset authors

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Jörg Behler, Gábor Csányi, Alexander V. Shapeev, Aidan P. Thompson, Mitchell A. Wood, Shyue Ping Ong

Publication

https://doi.org/10.1021/acs.jpca.9b08723

Original data link

https://figshare.com/ndownloader/files/40424156

License

CC-BY-4.0

Number of unique molecular configurations

1566

Number of atoms

115742

Elements included

Cu, Ge, Li, Mo, Ni, Si

Properties included

energy, atomic forces, cauchy stress

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 Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. JARVIS mlearn. ColabFit, 2023. https://doi.org/10.60732/f3f6ad68