ABC2D6-16_PRL_2018 / README.md
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metadata
configs:
  - config_name: default
    data_files: main/*.parquet
license: cc-by-3.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: ABC2D6-16 PRL 2018

Dataset

ABC2D6-16 PRL 2018

Description

Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).

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

Dataset authors

Felix Faber, Alexander Lindmaa, O. Anatole von Lilienfeld, Rickard Armiento

Publication

https://doi.org/10.1103/PhysRevLett.117.135502

Original data link

https://qmml.org/datasets.html

License

CC-BY-3.0

Number of unique molecular configurations

21882

Number of atoms

218820

Elements included

As, B, In, N, F, Ga, O, Ge, Si, Sn, Cs, Se, Sb, Al, Ba, H, P, Ar, K, Li, S, C, Mg, Be, Rb, Sr, He, Ca, I, Na, Br, Pb, Cl, Kr, Xe, Ne, Tl, Te, Bi

Properties included

formation energy, atomic forces, cauchy stress

Cite this dataset

Faber, F., Lindmaa, A., Lilienfeld, O. A., and Armiento, R. ABC2D6-16 PRL 2018. ColabFit, 2023. https://doi.org/10.60732/f87a64e4