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A new molecular simulation toolkit composed of some lately developed force fields and specified models is presented to study the self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by utilizing the…
The Landau-Lifshitz equation describes the dynamics of magnetization in ferromagnetic materials. Due to the essential nonlinearity and nonconvex constraint, it is typically solved numerically. In this paper, we developed a finite volume…
The research and development cycle of advanced manufacturing processes traditionally requires a large investment of time and resources. Experiments can be expensive and are hence conducted on relatively small scales. This poses problems for…
We propose a logical/mathematical framework for statistical parameter learning of parameterized logic programs, i.e. definite clause programs containing probabilistic facts with a parameterized distribution. It extends the traditional least…
We describe two means by which XSTAR, a code which computes physical conditions and emission spectra of photoionized gases, has been parallelized. The first is pvm_xstar, a wrapper which can be used in place of the serial xstar2xspec script…
This paper presents maplet, an open-source R package for the creation of highly customizable, fully reproducible statistical pipelines for omics data analysis, with a special focus on metabolomics-based methods. It builds on the…
We report on a package of routines for the computer algebra system Maple which supports the explicit determination of the geometric quantities, field equations, equations of motion, and conserved quantities of General Relativity in the…
We present the Plan for Robust and Accurate Potentials (PRAPs), a software package for training and using moment tensor potentials (MTPs) in concert with the Machine Learned Interatomic Potentials (MLIP) software package. PRAPs provides an…
A stand-alone App has been developed, focused on obtaining information about relevant engineering properties of magnetic levitation systems. Our modelling toolkit provides real time simulations of 2D magneto-mechanical quantities for…
The present paper describes a parallel unstructured-mesh Plasma simulation code based on Finite Volume method. The code dynamically refines and coarses mesh for accurate resolution of the different features regarding the electron density.…
Graph transformation formalisms have proven to be suitable tools for the modelling of chemical reactions. They are well established in theoretical studies and increasingly also in practical applications in chemistry. The latter is made…
We introduce a parallel algorithm to construct a preconditioner for solving a large, sparse linear system where the coefficient matrix is a Laplacian matrix (a.k.a., graph Laplacian). Such a linear system arises from applications such as…
We consider the numerical approximation of the inertial Landau-Lifshitz-Gilbert equation (iLLG), which describes the dynamics of the magnetization in ferromagnetic materials at subpicosecond time scales. We propose and analyze two fully…
Design-space dimensionality reduction is essential to mitigate the cost of high-fidelity simulation-based optimization, especially when dealing with high-dimensional geometric parameterizations. Traditional linear techniques, such as…
MicroMagnetic.jl is an open-source Julia package for micromagnetic and atomistic simulations. Using the features of the Julia programming language, MicroMagnetic.jl supports CPU and various GPU platforms, including NVIDIA, AMD, Intel, and…
Parallel coordinate plots (PCP) are a useful tool in exploratory data analysis of high-dimensional numerical data. The use of PCPs is limited when working with categorical variables or a mix of categorical and continuous variables. In this…
An extended Landau-Lifshitz-Gilbert (LLG) equation is introduced to describe the dynamics of inhomogeneous magnetization in a current-carrying wire. The coefficients of all the terms in this equation are calculated quantum-mechanically for…
A finite-difference Micromagnetic simulation code written in MATLAB is presented with Graphics Processing Unit (GPU) acceleration. The high performance of Graphics Processing Unit (GPU) is demonstrated compared to a typical Central…
In the majority of molecular optimization tasks, predictive machine learning (ML) models are limited due to the unavailability and cost of generating big experimental datasets on the specific task. To circumvent this limitation, ML models…
The calculation of (co)irreducible representations of energy bands at high-symmetry points (HSPs) is essential for high-throughput research on topological materials based on symmetry-indicators or topological quantum chemistry. However,…