This data archive accompanies the manuscript ``Completeness of Atomic Structure Representations, J. Nigam, S. Pozdnyakov, K. Huguenin-Dumittan, and M. Ceriotti, arXiv:2302.14770, 2023.

This directory contains data/ with the data files dataset_generation/ with the scripts to compute the bispectrum degenerate dataset of B8 clusters and compute the atom-centered and 3-centered features.
fits/ with scripts to perform a reconstruction of the atom-centered features using the 3 centered features as well as to model energies of the boron dataset using the features computed.

To compute features, we use the dependecies Equistore (https://github.com/lab-cosmo/equistore) and Rascaline (https://github.com/luthaf/rascaline) developed at the Lab of Computational Science and Modeling at EPFL.