zenodo version

v1.0.1

add data files

degenerate boron data

Dataset of 4000 pairs of bispectrum degenerate boron (B8) structures, along with scripts to generate the atom-centered (nu=7) and three-centered features that are complete. Also contains scripts to reconstruct the nu=7 single-centered features from the three center features using an encoder-decoder architecture, and to model the structural energies using these features