colabfit/Co-Co_coupling_at_liquid_water-Cu_100__interfaces_JC2021

<details><summary>Cite this dataset </summary>Kristoffersen, H. H., and Chan, K. Co-Co coupling at liquid water-Cu(100) interfaces JC2021. ColabFit, 2023. https://doi.org/10.60732/62aed547</details>

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This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS3a3auhtmkv450

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Dataset Name

Co-Co coupling at liquid water-Cu(100) interfaces JC2021

Description

This dataset contains data from eight AIMD simulations run in VASP to study electrochemical CO-CO coupling -- coupling of two *CO molecules -- at the liquid water-Cu(100) interface.

Dataset authors

Henrik H. Kristoffersen, Karen Chan

Publication

https://doi.org/10.1016/j.jcat.2021.02.023

Original data link

https://doi.org/10.24435/materialscloud:p9-q7

License

CC-BY-SA-4.0

Number of unique molecular configurations

1671061

Number of atoms

226245754

Elements included

C, Cs, Cu, H, Li, O

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>

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