Energy‐related materials are crucial for advancing energy technologies, improving
efficiency, reducing environmental impacts, and supporting sustainable development …

This study examines various algorithms for computing the convex hull of a set of n points in a
d-dimensional space. Convex hulls are fundamental in computational geometry and are …

We introduce an atomistic classifier based on a combination of spectral graph theory and a
Voronoi tessellation method. This classifier allows for the discrimination between structures …

Machine-learning models can be trained to predict the converged electron charge density of
a density functional theory (DFT) calculation. In general, the value of the density at a given …

A new approach to the local and global explanation based on selecting a convex hull
constructed for the finite number of points around an explained instance is proposed. The …