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 …

Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

Metaheuristics are popularly used in various fields, and they have attracted much attention
in the scientific and industrial communities. In recent years, the number of new metaheuristic …

Machine learning (ML) methods are being used in almost every conceivable area of
electronic structure theory and molecular simulation. In particular, ML has become firmly …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …

Conspectus The crystal structure prediction (CSP) has emerged in recent years as a major
theme in research across many scientific disciplines in physics, chemistry, materials science …

Automated analyses of the outcome of a simulation have been an important part of atomistic
modeling since the early days, addressing the need of linking the behavior of individual …

With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

Significant progress has been made in the field of a priori crystal structure prediction, with a
number of recent remarkable success stories. Herein, we briefly outline the methods that …