Datasetpublic

colabfit/DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test

Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS benzene test. ColabFit, 2023. https://doi.org/10.60732/de02dca3 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_23820czfaq24_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test.

sourceHugging Facecc-by-4.0updated 11mo agoView on Hugging Face

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Dataset Card

<details><summary>Cite this dataset </summary>Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS benzene test. ColabFit, 2023. https://doi.org/10.60732/de02dca3</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/DS23820czfaq240

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org <br><hr>

Dataset Name

DFT polymorphs PNAS 2022 PBE TS benzene test

Description

Benzene test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.

Dataset authors

Venkat Kapil, Edgar A. Engel

Publication

https://doi.org/10.1073/pnas.2111769119

Original data link

https://doi.org/10.24435/materialscloud:vp-jf

License

CC-BY-4.0

Number of unique molecular configurations

1000

Number of atoms

29736

Elements included

C, H

Properties included

energy, atomic forces, cauchy stress <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. 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). <br>