Published June 4, 2023 | Version v1.0.1
Dataset Open

Bispectrum degenerate B8 data

Creators

  • 1. EPFL

Description

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

Files

curiosity54/completeness-three-center-v1.0.1.zip

Files (1.9 MB)

Additional details

Related works

Is supplement to
https://github.com/curiosity54/completeness-three-center/tree/v1.0.1 (URL)

Funding

European Commission
FIAMMA – Fully Integrating Atomistic Modeling with Machine Learning 101001890

References