Dataset
QM_hamiltonian_nature_2019
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| Name | QM_hamiltonian_nature_2019 |
|---|---|
| Extended ID | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-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 | 91,977 |
| Number of Atoms | 887,799 |
| Links |
http://quantum-machine.org/datasets/ https://doi.org/10.1038/s41467-019-12875-2 |
| Configuration Sets by Name |
QM_Hamiltonian_water — All water configurations from the Quantum Machine Molecular Hamiltonians and Overlap Matrices set QM_Hamiltonian_ethanol_dft — All ethanol dft configurations from the Quantum Machine Molecular Hamiltonians and Overlap Matrices set QM_Hamiltonian_malondialdehyde — All malondialdehyde configurations from the Quantum Machine Molecular Hamiltonians and Overlap Matrices set QM_Hamiltonian_uracil — All uracil configurations from the Quantum Machine Molecular Hamiltonians and Overlap Matrices set |
| Configuration Sets by ID |
CS_62kjyx2nr4q0_0 CS_esu9vglloxqm_0 CS_slkts3exy1pu_0 CS_x04zde76yfl1_0 |
| Calculated Properties | |
| ColabFit ID | DS_02cqe6a0bobu_0 |
| Files | colabfitspec.json |
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