|About this Abstract
||2021 TMS Annual Meeting & Exhibition
||Practical Tools for Integration and Analysis in Materials Engineering
||LAMMPS as a tool in materials modeling workflows
||Steve Plimpton, Aidan Thompson, Mitch Wood
|On-Site Speaker (Planned)
The LAMMPS molecular dynamics package is widely used as a stand-alone code. However we've also tried to make it easy to use in tandem with other codes for multiphysics or multiscale models, or as part of workflows for data generation or analysis. In this talk I'll highlight features LAMMPS has for those modes of use. They include calling it as a library, wrapping it with Python or invoking Python from LAMMPS, different ways to couple it to other codes or databases, and using it in a machine learning context, either for developing and running machine-learned interatomic potentials or training them. I'll also give some practical examples of these kinds of use cases.