A Quantum-Chemical Bonding Database for Solid-State Materials
We have released a quantun-chemical bonding database for solid-state materials. This means that now Lobster data for more than 1500 materials has been computed and benchmarked with the help of high-throughput computations. We have furthermore demonstrated the predictive power of the bonding data for machine learning of phononic materials properties. You can read the preprint here: https://arxiv.org/abs/2304.02726