To support and accelerate the development of simulation protocols in atomistic modelling,
we introduce an integrated development environment (IDE) for computational materials …

Abstract The Atomic Simulation Recipes (ASR) is an open source Python framework for
working with atomistic materials simulations in an efficient and sustainable way that is …

These limitations are being addressed by a four-year project initiated in October 2009 as
part of the National Science Foundation Cyber-Enabled Discovery and Innovation program …

The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

The E ON software is designed for simulations of the state-to-state evolution of atomic scale
systems over timescales greatly exceeding that of direct classical dynamics. States are …

In this paper a technical description of the simulation package Trocadero is provided. This
program implements large-scale atomistic simulations of materials, using a variety of …

This article describes nonequilibrium techniques for the calculation of free energies of solids
using molecular dynamics (MD) simulations. These methods provide an alternative to …

Abstract The Open Visualization Tool (OVITO) is a new 3D visualization software designed
for post-processing atomistic data obtained from molecular dynamics or Monte Carlo …

Emphasising essential methods and universal principles, this textbook provides everything
students need to understand the basics of simulating materials behaviour. All the key topics …

Abstract The MAterials Simulation Toolkit (MAST) is a workflow manager and post-
processing tool for ab initio defect and diffusion workflows. MAST codifies research …