Dataset

MD22_buckyball_catcher


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Name MD22_buckyball_catcher
Extended ID MD22_buckyball_catcher__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_7g8q68fszjvs_0
Description Dataset containing MD trajectories of the buckyball-catcher supramolecule from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark that can be considered an updated version of the MD17 benchmark datasets, including more challenges with respect to system size, flexibility and degree of non-locality. The datasets in MD22 include MD trajectories of the protein Ac-Ala3-NHMe; the lipid DHA (docosahexaenoic acid); the carbohydrate stachyose; nucleic acids AT-AT and AT-AT-CG-CG; and the buckyball catcher and double-walled nanotube supramolecules. Each of these is included here in a separate dataset, as represented on sgdml.org. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory. Trajectories were sampled at temperatures between 400-500 K at 1 fs resolution.
Authors Stefan Chmiela
Valentin Vassilev-Galindo
Oliver T. Unke
Adil Kabylda
Huziel E. Sauceda
Alexandre Tkatchenko
Klaus-Robert Müller
DOI 10.60732/3ac33c6f
https://commons.datacite.org/doi.org/10.60732/3ac33c6f
https://doi.datacite.org/dois/10.60732%2F3ac33c6f
https://doi.org/10.60732/3ac33c6f

Cite as: Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. "MD22 buckyball catcher." ColabFit, 2023. https://doi.org/10.60732/3ac33c6f.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (81.08%)
H (18.92%)
Number of Configurations 6,102
Number of Atoms 903,096
Links http://sgdml.org/
https://doi.org/10.1126/sciadv.adf0873
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_7g8q68fszjvs_0
Files colabfitspec.json

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