Datasetpublic

colabfit/ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023

Cite this dataset Castel, N., Andre, D., Edwards, C., Evans, J. D., and Coudert, F. ZIF-4 Amorphous Zeolitic Imidazolate Frameworks 2023. ColabFit, 2023. https://doi.org/10.60732/a6b0da5e 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_sh7jt3ptmde4_0 Visit the ColabFit Exchange to search additional datasets by author… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023.

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

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Dataset Card

<details><summary>Cite this dataset </summary>Castel, N., Andre, D., Edwards, C., Evans, J. D., and Coudert, F. ZIF-4 Amorphous Zeolitic Imidazolate Frameworks 2023. ColabFit, 2023. https://doi.org/10.60732/a6b0da5e</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/DSsh7jt3ptmde40

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

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

Dataset Name

ZIF-4 Amorphous Zeolitic Imidazolate Frameworks 2023

Description

This dataset contains four trajectories of amorphous zeolitic imidazolate frameworks (ZIF-4), liquids calculated at four different volumes and at temperatures of 1500K and 1750K; and three trajectories of the ZIF-4 crystal: one at 300K and two at 1500K. Data was generated at the DFT-PBE-D3 level of theory.

Dataset authors

Nicolas Castel, Dune Andre, Connor Edwards, Jack D. Evans, Francois-Xavier Coudert

Publication

https://doi.org/10.26434/chemrxiv-2023-8003d

Original data link

https://doi.org/10.5281/zenodo.10015594

License

CC-BY-4.0

Number of unique molecular configurations

1189732

Number of atoms

323607104

Elements included

C, H, N, Zn

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>