colabfit/Forces_are_not_enough

<details><summary>Cite this dataset </summary>Fu, X., Wu, Z., Wang, W., Xie, T., Keten, S., Gomez-Bombarelli, R., and Jaakkola, T. Forces are not enough. ColabFit, 2023. https://doi.org/10.60732/62c08514</details>

This dataset has been curated and formatted for the ColabFit Exchange

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https://materials.colabfit.org/id/DStku3ae1rtxiy0

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Dataset Name

Forces are not enough

Description

Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations.

Dataset authors

Xiang Fu, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan Keten, Rafael Gomez-Bombarelli, Tommi Jaakkola

Publication

https://doi.org/10.48550/arXiv.2210.07237

Original data link

https://doi.org/10.5281/zenodo.7196767

License

CC-BY-4.0

Number of unique molecular configurations

294980

Number of atoms

23733532

Elements included

C, H, Li, N, O, P, S

Properties included

energy, atomic forces <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