colabfit/C_NPJ2020

Cite this dataset

Wen, M., and Tadmor, E. B. C NPJ2020. ColabFit, 2023. https://doi.org/10.60732/e65112ef

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_qph0akhjv9kv_0

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Dataset Name

C NPJ2020

Description

The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration.

Dataset authors

Mingjian Wen, Ellad B. Tadmor

Publication

https://doi.org/10.1038/s41524-020-00390-8

Original data link

https://doi.org/10.6084/m9.figshare.12649811.v1

License

CC-BY-4.0

Number of unique molecular configurations

4769

Number of atoms

228396

Elements included

C

Properties included

energy, atomic forces

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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
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema