metadata

configs:
  - config_name: default
    data_files: main/*.parquet
license: cc0-1.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: MD22 AT AT

Dataset

MD22 AT AT

Description

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

Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

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

Publication

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

Original data link

http://sgdml.org/

License

CC0-1.0

Number of unique molecular configurations

20001

Number of atoms

1200060

Elements included

C, H, N, O

Properties included

energy, atomic forces, cauchy stress

Cite this dataset

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