Dataset

QM-22


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Name QM-22
Extended ID QM-22__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_2qq05tdbyovn_0
Description Includes 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 Joel M. Bowman
Chen Qu
Riccardo Conte
Apurba Nandi
Paul L. Houston
Qi Yu
DOI 10.60732/999055f6
https://commons.datacite.org/doi.org/10.60732/999055f6
https://doi.datacite.org/dois/10.60732%2F999055f6
https://doi.org/10.60732/999055f6

Cite as: Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. "QM-22." ColabFit, 2023. https://doi.org/10.60732/999055f6.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (46.67%)
H (40.0%)
O (13.33%)
Number of Configurations 6,762
Number of Atoms 101,430
Links https://github.com/jmbowma/QM-22
https://doi.org/10.1063/5.0089200
Configuration Sets by Name QM-22-Tropolone — Tropolone configurations from QM-22 dataset.
Configuration Sets by ID CS_nv5rfrb2ujvd_0
Calculated Properties
ColabFit ID DS_2qq05tdbyovn_0
Files colabfitspec.json

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