configs:
- config_name: default
data_files: main/*.parquet
license: cc-by-4.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: AlNiTi CMS 2019
Dataset
AlNiTi CMS 2019
Description
This dataset was generated using the following active learning scheme: 1) candidate structures were relaxed by a partially-trained MTP model, 2) structures for which the MTP had to perform extrapolation were passed to DFT to be re-computed, 3) the MTP was retrained, including the structures that were re-computed with DFT, 4) steps 1-3 were repeated until the MTP no longer extrapolated on any of the original candidate structures. The original candidate structures for this dataset included about 375,000 binary and ternary structures, enumerating all possible unit cells with different symmetries (BCC, FCC, and HCP) and different number of atoms.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Konstantin Gubaev, Evgeny V. Podryabinkin, Gus L.W. Hart, Alexander V. Shapeev
Publication
https://doi.org/10.1016/j.commatsci.2018.09.031
Original data link
License
CC-BY-4.0
Number of unique molecular configurations
2684
Number of atoms
25067
Elements included
Al, Ni, Ti
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. AlNiTi CMS 2019. ColabFit, 2023. https://doi.org/10.60732/7b56ca82