As a key structural parameter, phase depicts the arrangement of atoms in materials.
Normally, a nanomaterial exists in its thermodynamically stable crystal phase. With the …

We provide an introduction to Gaussian process regression (GPR) machine-learning
methods in computational materials science and chemistry. The focus of the present review …

Phase-matching of light waves is a critical condition for maximizing the efficiency of
nonlinear frequency conversion processes in nonlinear optical crystals; however, phase …

The design of functional materials with desired properties is essential in driving
technological advances in areas like energy storage, catalysis, and carbon capture …

Ceramic thermal barrier coatings (TBCs) have attracted significant research attention owing
to their utility in the thermally insulating alloy components of gas turbines and aircraft …

The discovery and control of new phases of matter is a central endeavour in materials
research. The emergence of atomically thin 2D materials, such as transition-metal …

Abstract Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While
CSP can be addressed by employing currently-prevailing generative models (eg diffusion …

The primary goal of this review is to present a clear chemical perspective of borates in order
to stimulate and facilitate the discovery of new borate-based optical materials. These …

Generating the periodic structure of stable materials is a long-standing challenge for the
material design community. This task is difficult because stable materials only exist in a low …

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 …