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Automated ab initio calculations have emerged as a powerful tool for computational materials science. Automated workflows offer many benefits over traditional manual approaches, including reproducibility, scalability, and useability. This work presents atomate2, a library of over 100 computational materials science workflows.…

This study used reactive molecular dynamics (ReaxFF) and unsupervised clustering to analyse how aluminium and alumina crystallise from the melt. Aluminium atoms crystallise rapidly via a barrierless process, while alumina grows more slowly through a sequential mechanism: oxygen atoms incorporate…

The exceptional performance of ceria (CeO2) in catalysis and energy conversion is fundamentally governed by the presence of defects in the material, particularly oxygen vacancies. The formation of each oxygen vacancy (VO), which carries an effective +2 charge, is assumed…

Zeolites and silica polymorphs are central to numerous industrial and environmental applications, including catalysis, gas separation, and CO₂ capture. As such, accurate and efficient modelling tools are crucial for advancing the rational design and understanding of these materials. The MACE-MP…

Ice on Earth typically adopts a neatly arranged hexagonal crystalline structure. A range of amorphous ices—solids without long-range order—also exist. The oldest known form is called low-density amorphous (LDA) ice. LDA has traditionally been viewed as a “snapshot of liquid…

In this joint experimental and theoretical Density Functional Theory (DFT) study we demonstrate that coupling of graphene (GR) with a Ni metal substrate can reduce the chemical neutrality of GR and induce some reactivity, sufficient to achieve water dissociation at…

There is growing interest in mechanical micro-scale experiments, which can be combined with in-situ microscopy to gain new insight into the interplay between crack growth and microstructural phenomena (e.g., dislocation behaviour or the fracture resistance of a particular interface). However,…

Exploring the structural and functional dynamics of trimeric and tetrameric states of influenza encoded PB1-F2 viroporin through molecular dynamics simulations. Viruses act by hijacking the host cellular functions to replicate and evade the immune system. They utilise specialised small proteins…

A research team of Hyunsoo Park, Anthony Onwuli and Aron Walsh from the Department of Materials, Imperial College London have developed Chemeleon, an AI model that generates crystal structures from text prompts. These models are trained with information on the…

This research in collaboration between the Rosta group from the TYC/UCL and AstraZeneca scientists introduces a new algorithm to find “molecular glues” using thermodynamic calculations. Imagine these as tiny helpers that can stick two important proteins together, even if they…