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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