Considerations for choosing and using force fields and interatomic potentials in materials science and engineering

• The choice of force field, or interatomic potential, can affect simulation results.
• Examples are given to show how results can vary with choice of force field.
• Suggestions are given for users to select and appropriately use force fields.
• Particular attention is paid to the importance of accurate force field representations.

Atomistic simulations are increasingly important in scientific and engineering applications. However, the chosen force field affects the simulation results, sometimes significantly. In this paper, we give some examples of this dependence and outline a set of considerations in the use of force fields, also known as interatomic potentials. It is hoped that this will help users and the wider simulation community better judge the force fields themselves and results derived from their use.