colabfit/Zeo-1_SD_2022

Cite this dataset

Komissarov, L., and Verstraelen, T. Zeo-1 SD 2022. ColabFit, 2023. https://doi.org/10.60732/7eb1fefb

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_9in0wrvt6qg2_0

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Dataset Name

Zeo-1 SD 2022

Description

130,000 configurations of zeolite from the Database of Zeolite Structures. Calculations performed using Amsterdam Modeling Suite software.

Dataset authors

Leonid Komissarov, Toon Verstraelen

Publication

https://doi.org/10.1038/s41597-022-01160-5

Original data link

https://doi.org/10.24435/materialscloud:cv-zd

License

CC-BY-4.0

Number of unique molecular configurations

12929

Number of atoms

1841496

Elements included

Al, Ba, Be, C, Ca, Cs, F, Ge, H, K, Li, N, Na, O, Si

Properties included

energy, cauchy stress

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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