Related papers: HEX: High-pressure Elemental Xstals, a complete Da…

We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…

Despite multiple successful applications of high-throughput computational materials design from first principles, there is a number of factors that inhibit its future adoption. Of particular importance are limited ability to provide high…

We present materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programming. This method consists of four stages: (i) search for stable crystal structures of…

Safe and high-density storage of hydrogen, for a clean-fuel economy, can be realized by hydride-forming materials, but these materials should be able to store hydrogen at room temperature. Some high-entropy alloys (HEAs) have recently been…

Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the…

Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…

Discovering functional crystalline materials through computational methods remains a formidable challenge in materials science. Here, we introduce VQCrystal, an innovative deep learning framework that leverages discrete latent…

We present a homogeneous catalogue of fundamental astrophysical parameters -- age, metallicity ([Fe/H]), heliocentric distance, and colour excess $E(G_{\mathrm{BP}}-G_{\mathrm{RP}})$ -- for 5,056 open star clusters drawn from the Unified…

A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…

Crystal structure prediction algorithms have become powerful tools for materials discovery in recent years, however, they are usually limited to relatively small systems. The main challenge is that the number of local minima grows…

In this contribution, we present a new Materials Knowledge System framework for microstructure-sensitive predictions of effective stress--strain responses in composite materials. The model is developed for composites with a wide range of…

Thermochemical equilibrium is one of the most commonly used assumptions in current exoplanet retrievals. As the James Webb Space Telescope (JWST) and Ariel launch draw near, assessing the underlying biases and assumptions made when applying…

Crystal property prediction is a crucial aspect of developing novel materials. However, there are two technical challenges to be addressed for speeding up the investigation of crystals. First, labeling crystal properties is intrinsically…

We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…

A robust $hp$-adaptive finite element framework is presented for the investigation of static cracks in materials characterized by complex, pointwise density variations. Within such heterogeneous media, the equilibrium equation governed by…

Controlling the formation and stoichiometric content of desired phases of materials has become a central interest for the study of a variety of fields, notably high temperature superconductivity under extreme pressures. The further…

Recently, Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S Schmidt, Nicki F Hinsche, Morten N Gjerding, Daniele Torelli, Peter M Larsen, Anders C Riis-Jensen, Jakob Gath, Karsten W Jacobsen, Jens Jrgen Mortensen,…

AXEL is a high-pressure xenon gas time projection chamber for neutrinoless double-beta decay (0n2b) search. The AXEL has a unique readout system called ELCC which has a cellular structure and photosensors to detect electroluminescence light…

Array operations are one of the most concise ways of expressing common filtering and simple aggregation operations that is the hallmark of the first step of a particle physics analysis: selection, filtering, basic vector operations, and…

Here, we designed two promising schemes to realize the high-entropy structure in a series of quasi-two-dimensional compounds, transition metal dichalcogenides (TMDCs). In the intra-layer high-entropy plan, (HEM)X2 compounds with…