The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully
evaluated and published crystal structure data, mostly obtained from experimental results …

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

Although historically materials discovery has been driven by a laborious trial-and-error
process, knowledge-driven materials design can now be enabled by the rational …

Developing high-performance advanced materials requires a deeper insight and search into
the chemical space. Until recently, exploration of materials space using chemical intuitions …

The cornerstone of finite‐time thermodynamics is all about the price of haste and how to
minimize it. Reversible processes may be ultimately efficient, but they are unrealistically …

Predicting the synthesizability of inorganic materials is one of the major challenges in
accelerated material discovery. A widely employed approximate approach is to consider the …

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 …

Novel functional materials are urgently needed to help combat the major global challenges
facing humanity, such as climate change and resource scarcity. Yet, the traditional …

The processes occurring during the early stages of the formation of crystalline solids are not
well understood thus preventing the rational synthesis of new solids. The investigation of the …

Discovering new materials is a challenging task in materials science crucial to the progress
of human society. Conventional approaches based on experiments and simulations are …