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 …

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 …

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

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 …

Disorder, which qualitatively describes some measure of irregularities in spatial patterns, is
ubiquitous in many-body systems, equilibrium and non-equilibrium states of matter, network …

The atomic cluster expansion is developed as a complete descriptor of the local atomic
environment, including multicomponent materials, and its relation to a number of other …

Carbon structures with covalent bonds connecting C60 molecules have been reported,–, but
their production methods typically result in very small amounts of sample, which restrict the …

Solids in nature can be generally classified into crystalline and non-crystalline states,,,,,–,
depending on whether long-range lattice periodicity is present in the material. The …

Colloidal nanocrystals of metals, semiconductors, and other functional materials can self-
assemble into long-range ordered crystalline and quasicrystalline phases, but insulating …

The success of first-principles electronic-structure calculation for predictive modeling in
chemistry, solid-state physics, and materials science is constrained by the limitations on …