Dataset

QM_hamiltonian_nature_2019


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Name :
QM_hamiltonian_nature_2019
Extended ID :
QM_hamiltonian_nature_2019__Schutt-Gastegger-Tkatchenko-Muller-Maurer__DS_02cqe6a0bobu_0
ColabFit ID :
DS_02cqe6a0bobu_0
Files :
colabfitspec.json
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.
Num. Configurations :
91,966
Num. Atoms :
887,691
Downloads :
26
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (29.39%) H (47.07%) N (6.76%) O (16.78%)
Methods :
DFT-PBE
Software :
ORCA
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 :
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