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_x04zde76yfl1_0
CS_62kjyx2nr4q0_0
CS_esu9vglloxqm_0
CS_slkts3exy1pu_0
Calculated Properties
ColabFit ID DS_02cqe6a0bobu_0
Files colabfitspec.json

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