Datasets:
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