Related papers: MinGLE: A Minimalist, Configurable, and Pedagogica…
ML4Chem is an open-source machine learning library for chemistry and materials science. It provides an extendable platform to develop and deploy machine learning models and pipelines and is targeted to the non-expert and expert users.…
An interface between the UrQMD-1.3cr model (version 1.3 for cosmic air showers) and the Geant4 transport toolkit has been developed. Compared to the current Geant4 (hybrid) hadronic models, this provides the ability to simulate at the…
Kwant is a Python package for numerical quantum transport calculations. It aims to be an user-friendly, universal, and high-performance toolbox for the simulation of physical systems of any dimensionality and geometry that can be described…
BoGEMMS, (Bologna Geant4 Multi-Mission Simulator) is a software project for fast simulation of payload on board of scientific satellites for prompt background evaluation that has been developed at the INAF/IASF Bologna. By exploiting the…
As hardware architectures are evolving in the push towards exascale, developing Computational Science and Engineering (CSE) applications depend on performance portable approaches for sustainable software development. This paper describes…
We present an open-source code for the simulation of electron and ion transport for user-defined gas mixtures with static uniform electric and magnetic fields. The program provides microscopic interaction simulation and is interfaced with…
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…
Scientific Machine Learning (SciML) has advanced recently across many different areas in computational science and engineering. The objective is to integrate data and physics seamlessly without the need of employing elaborate and…
Making general particle transport simulation for high-energy physics (HEP) single-instruction-multiple-thread (SIMT) friendly, to take advantage of accelerator hardware, is an important alternative for boosting the throughput of simulation…
Purpose: Very fast Monte Carlo (MC) simulations of proton transport have been implemented recently on GPUs. However, these usually use simplified models for non-elastic (NE) proton-nucleus interactions. Our primary goal is to build a…
Whether for shielding applications or for criticality safety studies, solving the neutron transport equation with good accuracy requires to take into account the resonant structure of cross sections in part of the Unresolved Resonance…
Recently a new formulation of quantum mechanics has been suggested which describes systems by means of ensembles of classical particles provided with a sign. This novel approach mainly consists of two steps: the computation of the Wigner…
In robot learning, it is common to either ignore the environment semantics, focusing on tasks like whole-body control which only require reasoning about robot-environment contacts, or conversely to ignore contact dynamics, focusing on…
RunMC is an object-oriented framework aimed to generate and to analyse high-energy collisions of elementary particles using Monte Carlo simulations. This package, being based on C++ adopted by CERN as the main programming language for the…
Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…
Sparse linear algebra is a cornerstone of many scientific computing and machine learning applications. Python has become a popular choice for these applications due to its simplicity and ease of use. Yet high performance sparse kernels in…
Background: As traditional coding tasks in education become increasingly vulnerable to the use of Generative AI, there is a critical need for authentic, project-based assessments that evaluate students' scientific inquiry. To address this…
Electromagnetic (EM) simulation plays a crucial role in analyzing and designing devices with sub-wavelength scale structures such as solar cells, semiconductor devices, image sensors, future displays and integrated photonic devices.…
Recent developments and validation tests related to the simulation of X-ray fluorescence and PIXE with Geant4 are reviewed. They concern new models for PIXE, which has enabled the first Geant4-based simulation of PIXE in a concrete…
Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…