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Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…

Mechanical metamaterials composed of bistable elements have recently emerged as promising platforms for mechanical memory. Traditional approaches to writing information in these systems typically rely on localized actuation or predefined…

In this paper a library for spin--angular integration in LS-coupling for many-electron atoms is presented. The software is an implementation of a methodology based on the second quantization in coupled tensorial form, the angular momentum…

Metamaterials are artificial structures which have recently enabled the realization of novel electromagnetic components with engineered and even unnatural functionalities. Existing metamaterials are specifically designed for a single…

Electromagnetic simulations form an indispensable part of the design and optimization process for superconducting quantum devices. Although several commercial platforms exist, open-source alternatives optimized for high-performance…

An effective multi-turn instruction-following assistant can be developed by creating a simulator that can generate useful interaction data. Apart from relying on its intrinsic weights, an ideal user simulator should also be able to…

Agent-Based Modeling and Simulation (ABMS) is a simple and yet powerful method for simulation of interactions among individual agents. Using ABMS, different phenomena can be modeled and simulated without spending additional time on…

GenASiS Basics provides modern Fortran classes furnishing extensible object-oriented utilitarian functionality for large-scale physics simulations on distributed memory supercomputers. This functionality includes physical units and…

Virtual reality is a powerful tool with the ability to immerse a user within a completely external environment. This immersion is particularly useful when visualizing and analyzing interactions between small organic molecules, molecular…

We describe the open-source global fitting package GAMBIT: the Global And Modular Beyond-the-Standard-Model Inference Tool. GAMBIT combines extensive calculations of observables and likelihoods in particle and astroparticle physics with a…

Quantum computing has emerged as a promising field with the potential to revolutionize various domains by harnessing the principles of quantum mechanics. As quantum hardware and algorithms continue to advance, developing high-quality…

ESPResSo 4.0 is an extensible simulation package for research on soft matter. This versatile molecular dynamics program was originally developed for coarse-grained simulations of charged systems Limbach et al., Comput. Phys. Commun. 174,…

This article presents the openCFS submodule scattered data reader for coupling multi-physical simulations performed in different simulation programs. For instance, by considering a forward-coupling of a surface vibration simulation…

We have investigated plasma-surface interactions with molecular dynamics (MD) simulations. It, however, is high cost computation and is limited to simulations for materials of nanometer order. In order to overcome the limitation, a…

Implementing a qubit quantum computer in continuous-variable systems conventionally requires the engineering of specific interactions according to the encoding basis states. In this work, we present a unified formalism to conduct universal…

This paper explores the use of optimization to design multifunctional metamaterials, and proposes a methodology for constructing a design envelope of potential properties. A thermal-mechanical metamaterial, proposed by Ai and Gao (2017), is…

The purpose of this paper is to introduce Condensed-Matter-Laboratory (CML) application for simulating solids and nanostructures and calculating different properties of them by density functional theory and using Green's function theory in…

Acoustic metamaterials are artificial structures, often lattice of resonators, with unusual properties. They can be engineered to stop wave propagation in specific frequency bands. Once manufactured, their dispersive qualities remain…

We present a novel, generalised formulation to treat coupled structural integrity problems by combining phase field and multi-physics modelling. The approach exploits the versatility of the heat transfer equation and is therefore well…

We present the open source Astrophysical Multi-purpose Software Environment (AMUSE, www.amusecode.org), a component library for performing astrophysical simulations involving different physical domains and scales. It couples existing codes…