Datasets:

colabfit
/

QM-22_n-tetradecane_train

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Cite this dataset
Qu, C., Houston, P. L., Allison, T., Schneider, B. I., and Bowman, J. M. QM-22 n-tetradecane train. ColabFit, 2025. https://doi.org/10.60732/0396d7de

This dataset has been curated and formatted for the ColabFit Exchange

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Dataset Name

QM-22 n-tetradecane train

Description

The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.

Dataset authors

Chen Qu, Paul L. Houston, Thomas Allison, Barry I. Schneider, Joel M. Bowman

Publication

https://doi.org/10.1021/acs.jctc.4c00932

Original data link

https://github.com/jmbowma/QM-22

License

Apache-2.0

Number of unique molecular configurations

253646

Number of atoms

11160424

Elements included

C, H

Properties included

energy, atomic forces

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:

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Collection including colabfit/QM-22_n-tetradecane_train

QM-22 -- ColabFit

Collection

Datasets from QM-22 in ColabFit format • 14 items • Updated Nov 6, 2025

Cite this dataset Qu, C., Houston, P. L., Allison, T., Schneider, B. I., and Bowman, J. M. QM-22 n-tetradecane train. ColabFit, 2025. https://doi.org/10.60732/0396d7de