# ATK-ForceField: A New Generation Molecular Dynamics Software Package

## TL;DR

ATK-ForceField is a new Python-based software package for atomistic simulations using classical potentials, enabling customizable molecular dynamics, geometry optimization, and advanced modeling with demonstrated applications.

## Contribution

It introduces a comprehensive, Python-integrated simulation tool with detailed implementation and performance analysis, expanding capabilities for atomistic modeling.

## Key findings

- Modeling thermal transport in silicon germanium
- Simulating vapor deposition of selenium molecules
- Creep simulation in copper polycrystals

## Abstract

ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and analyze both standard and highly customized simulations. This paper will focus on the atomic interaction potentials, molecular dynamics, and geometry optimization features of the software, however, many more advanced modeling features are available. The implementation details of these algorithms and their computational performance will be shown. We present three illustrative examples of the types of calculations that are possible with ATK-ForceField: modeling thermal transport properties in a silicon germanium crystal, vapor deposition of selenium molecules on a selenium surface, and a simulation of creep in a copper polycrystal.