Dataset

QM_hamiltonian_nature_2019


Download Original Data Files 3.3 GB
Download Dataset Parquet Files 57.5 MB
Download Dataset XYZ Files 34.9 MB
Find on Hugging Face 🤗

Species content of dataset


Name :
QM_hamiltonian_nature_2019
Authors :
Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller, Reinhard J. Maurer
Description :
~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA.
DOI :
https://doi.org/10.60732/b0a10262 https://commons.datacite.org/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.
ColabFit ID :
DS_02cqe6a0bobu_0
Extended ID :
QM_hamiltonian_nature_2019__Schutt-Gastegger-Tkatchenko-Muller-Maurer__DS_02cqe6a0bobu_0
Date Added :
2023-01-30
License :
CC0-1.0
Downloads :
29
Num. Configurations :
91,966
Num. Atoms :
887,691
Calculated Property Types :
atomic_forces 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/
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
Dataset viewer powered by Hugging Face
Report an issue with this dataset

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.