Dataset

MD22_AT_AT




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Name :
MD22_AT_AT
ColabFit ID :
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.
Num. Configurations :
19,999
Num. Atoms :
1,199,940
Downloads :
29
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (33.33%) H (36.67%) N (23.33%) O (6.67%)
Methods :
DFT-PBE+MBE
Software :
FHI-aims
Data Source Link :
Configuration Sets by Name :
Configuration Sets by ID :

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