相关论文: $\mu$2mech: a Software Package Combining Microstru…
The freeform architectural modeling process often involves two important stages: concept design and digital modeling. In the first stage, architects usually sketch the overall 3D shape and the panel layout on a physical or digital paper…
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are…
Multiparameter estimation is a general problem that aims at measuring unknown physical quantities, obtaining high precision in the process. In this context, the adoption of quantum resources promises a substantial boost in the achievable…
Determining, understanding, and predicting the so-called structure-property relation is an important task in many scientific disciplines, such as chemistry, biology, meteorology, physics, engineering, and materials science. Structure refers…
Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…
The construction of an interactive dashboard involves deciding on what information to present and how to display it and implementing those design decisions to create an operational dashboard. Traditionally, a dashboard's design is implied…
Elastomeric mechanical metamaterials exhibit unconventional behaviour, emerging from their microstructures often deforming in a highly nonlinear and unstable manner. Such microstructural pattern transformations lead to non-local behaviour…
Today's distributed systems operate in complex environments that inevitably involve faults and even adversarial behaviors. Predicting their performance under such environments directly from formal designs remains a longstanding challenge.…
Structural Equation Modeling (SEM) is an umbrella term that includes numerous multivariate statistical techniques that are employed throughout a plethora of research areas, ranging from social to natural sciences. Until recently, SEM…
Despite recent progress, recovering parametric CAD construction sequences from geometric input, such as meshes or point clouds, is a key challenge for design and manufacturing, as existing CAD reconstruction and generation methods are…
Direct pore scale simulations of two-fluid flow on digital rock images provide a promising tool to understand the role of surface wetting phenomena on flow and transport in geologic reservoirs. We present computational protocols that mimic…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
We present a tool for batch generation of input scripts and multi-type Fourier analysis from simulation results for the micromagnetic software MuMax3. The introduction of graphical user interface and parameter-sweeping functionality…
Knowledge of phase diagrams is essential for material design as it helps in understanding microstructure evolution during processing. The determination of phase diagrams is thus one of the central tasks in materials science. When exploring…
We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…
This paper presents a recently developed particle simulation code package PIFE-PIC, which is a novel three-dimensional (3-D) Parallel Immersed-Finite-Element (IFE) Particle-in-Cell (PIC) simulation model for particle simulations of…
Bayesian structural equation modelling (BSEM) offers many advantages such as principled uncertainty quantification, small-sample regularisation, and flexible model specification. However, the Markov chain Monte Carlo (MCMC) methods on which…
In this paper, we overview our experiences of developing large set of open source tools in ECSEL JU European project called MegaM@Rt2 whose main objective is to propose a scalable model-based framework incorporating methods and tools for…
We develop a computational framework that leverages the features of sophisticated software tools and numerics to tackle some of the pressing issues in the realm of earth sciences. The algorithms to handle the physics of multiphase flow,…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…