Dataset

MD22_AT_AT


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Name MD22_AT_AT
Extended ID MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0
Description Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
Authors Stefan Chmiela
Valentin Vassilev-Galindo
Oliver T. Unke
Adil Kabylda
Huziel E. Sauceda
Alexandre Tkatchenko
Klaus-Robert Müller
DOI 10.60732/3e801453
https://commons.datacite.org/doi.org/10.60732/3e801453
https://doi.datacite.org/dois/10.60732%2F3e801453
https://doi.org/10.60732/3e801453

Cite as: Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. "MD22 AT AT." ColabFit, 2023. https://doi.org/10.60732/3e801453.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (33.33%)
H (36.67%)
N (23.33%)
O (6.67%)
Number of Configurations 20,001
Number of Atoms 1,200,060
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_eqt5dbhsmm68_0
Files colabfitspec.json

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