Name: MD22 AT AT
License: CC0-1.0

Dataset

MD22_AT_AT

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Download Dataset XYZ Files 40.4 MB

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Species content of dataset

Name :

MD22_AT_AT

Authors :

Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller

Description :

Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}

DOI :

https://doi.org/10.60732/3e801453 https://commons.datacite.org/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.

ColabFit ID :

DS_eqt5dbhsmm68_0

Extended ID :

MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Muller__DS_eqt5dbhsmm68_0

Date Added :

2023-10-07

License :

CC0-1.0

Downloads :

Num. Configurations :

19,999

Num. Atoms :

1,199,940

Calculated Property Types :

atomic_forces energy

Elements :

C (33.33%) H (36.67%) N (23.33%) O (6.67%)

Methods :

DFT-PBE+MBE

Software :

FHI-aims

Publication Link :

https://doi.org/10.1126/sciadv.adf0873

Data Source Link :

http://sgdml.org/

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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