Dataset

QM_hamiltonian_nature_2019

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Download Dataset Parquet Files 476.0 MB

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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 :

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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