Dataset
MD22_AT_AT
Download Dataset XYZ file
| 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. |
| Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (33.33%) H (36.67%) N (23.33%) O (6.67%) |
| Number of Property Objects | 19,999 |
| 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) |
| Property Objects | Too many to display |
| ColabFit ID | DS_eqt5dbhsmm68_0 |
| Files | colabfitspec.json |
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