Dataset

QM-22_n-tetradecane_test


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Download Dataset Parquet Files 178.0 MB
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Name :
QM-22_n-tetradecane_test
Extended ID :
QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
ColabFit ID :
DS_vv60rbjjwpm6_0
Files :
colabfitspec.json
Description :
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. 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.
Authors :
Chen Qu, Paul L. Houston, Thomas Allison, Barry I. Schneider, Joel M. Bowman
DOI :
10.60732/7cec33e0 https://commons.datacite.org/doi.org/10.60732/7cec33e0 https://doi.datacite.org/dois/10.60732%2F7cec33e0 https://doi.org/10.60732/7cec33e0 Cite as: Qu, C., Houston, P. L., Allison, T., Schneider, B. I., and Bowman, J. M. "QM-22 n-tetradecane test." ColabFit, 2025. https://doi.org/10.60732/7cec33e0.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
89,648
Num. Atoms :
5,375,749
Downloads :
126
Calculated Property Types :
atomic_forces
Elements :
C (32.22%) H (67.78%)
Methods :
DFT-B3LYP
Software :
Gaussian 16
Publication Link :
https://doi.org/10.1021/acs.jctc.4c00932
Data Source Link :
https://github.com/jmbowma/QM-22
Other Links :
https://doi.org/10.1063/5.0089200
Configuration Sets by Name :
Configuration Sets by ID :
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