The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …

Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …

Thermal insulation under extreme conditions requires materials that can withstand complex
thermomechanical stress and retain excellent thermal insulation properties at temperatures …

Enhancing sampling and analyzing simulations are central issues in molecular simulation.
Recently, we introduced PLUMED, an open-source plug-in that provides some of the most …

Nowadays, computer simulations have become a standard tool in essentially all fields of
chemistry, condensed matter physics, and materials science. In order to keep up with state …

Over the last few decades aluminium alloys have been increasingly used in the construction
sector due to their favourable properties. Thereafter, many research projects have been …

We review some recently published methods to represent atomic neighborhood
environments, and analyze their relative merits in terms of their faithfulness and suitability for …

We have observed a metallic solid (Al-14-at.%-Mn) with long-range orientational order, but
with icosahedral point group symmetry, which is inconsistent with lattice translations. Its …

We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle
Swarm Optimization) to predict the energetically stable/metastable crystal structures of …

This review summarizes recent developments in the theory of spin glasses, as well as
pertinent experimental data. The most characteristic properties of spin glass systems are …