Dataset
QM_hamiltonian_nature_2019
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | QM_hamiltonian_nature_2019 |
|---|---|
| Extended ID | QM_hamiltonian_nature_2019__Schutt-Gastegger-Tkatchenko-Muller-Maurer__DS_02cqe6a0bobu_0 |
| Description | ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. |
| Authors |
Kristof T. Schütt Michael Gastegger Alexandre Tkatchenko Klaus-Robert Müller Reinhard J. Maurer |
| DOI |
10.60732/b0a10262
https://commons.datacite.org/doi.org/10.60732/b0a10262 https://doi.datacite.org/dois/10.60732%2Fb0a10262 https://doi.org/10.60732/b0a10262 Cite as: Schütt, K. T., Gastegger, M., Tkatchenko, A., Müller, K., and Maurer, R. J. "QM hamiltonian nature 2019." ColabFit, 2023. https://doi.org/10.60732/b0a10262. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (29.39%)
H (47.07%) N (6.76%) O (16.78%) |
| Number of Configurations | 91,966 |
| Number of Atoms | 887,691 |
| Publication Link | https://doi.org/10.1038/s41467-019-12875-2 |
| Data Source Link | http://quantum-machine.org/datasets/ |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_02cqe6a0bobu_0 |
| Downloads | 10 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.