Related papers: Test set for materials science and engineering wit…
We present example applications of an approach to high-throughput first-principles calculations of the electronic properties of materials implemented within the Exabyte.io platform. We deploy computational techniques based on the Density…
Design space exploration (DSE) plays an important role in optimising quantum circuit execution by systematically evaluating different configurations of compilation strategies and hardware settings. In this work, we study the impact of…
Scanning Transmission Electron Microscopy (STEM) enables the observation of atomic arrangements at sub-angstrom resolution, allowing for atomically resolved analysis of the physical and chemical properties of materials. However, due to the…
A variety of different performance metrics are commonly used in the machine learning literature for the evaluation of classification systems. Some of the most common ones for measuring quality of hard decisions are standard and balanced…
This study is motivated by the need to develop an efficient numerical model to simulate non-uniform interfacial degradation of reinforcing steel in concrete in an accelerated corrosion setup. In this study, a multi physics finite element…
Data is a cornerstone of empirical software engineering (ESE) research and practice. Data underpin numerous process and project management activities, including the estimation of development effort and the prediction of the likely location…
Model-Based Systems Engineering (MBSE) is a development approach aiming to build correct-by-construction systems, provided the use of clear, unambiguous and complete models to describe them along the design process. The approach is…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
Software testing is one of the important ways to ensure the quality of software. It is found that testing cost more than 50% of overall project cost. Effective and efficient software testing utilizes the minimum resources of software.…
Simulation techniques are providing with each passing day a deeper insight into the structure and properties of materials. Two main obstacles appear for the cooperation of simulation and experiment: on the one hand, the frequent lack of a…
This paper presents two approaches: the virtual element method (VEM) and the stabilization-free virtual element method (SFVEM) for analyzing thermomechanical behavior in electronic packaging structures with geometric multi-scale features.…
Ground State Energy Estimation (GSEE) is a central problem in quantum chemistry and condensed matter physics, demanding efficient algorithms to solve complex electronic structure calculations. This work introduces a structured benchmarking…
We explore the application of computer vision and machine learning (ML) techniques to predict material properties (e.g. compressive strength) based on SEM images. We show that it's possible to train ML models to predict materials…
Harnessing modern parallel computing resources to achieve complex multi-physics simulations is a daunting task. The Multiphysics Object Oriented Simulation Environment (MOOSE) aims to enable such development by providing simplified…
Achieving kJ/mol accuracy in the cohesive energy of molecular crystals, as necessary for crystal structure prediction and the resolution of polymorphism, is an ongoing challenge in computational materials science. Here, we evaluate the…
Microelectromechanical systems (MEMS) can offer a competitive alternative for conventional technology in electrical precision measurements. This article summarises recent work in development of MEMS solutions for electrical metrology.…
Volume or statistical averaging of the microscopic Maxwell equations (MEs), i.e. transition from microscopic MEs to their macroscopic counterparts, is one of the main steps in electrodynamics of materials. In spite of the fundamental…
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
The 4D scanning transmission electron microscopy (STEM) method has enabled mapping of the structure and functionality of solids on the atomic scale, yielding information-rich data sets containing information on the interatomic electric and…