Examples

This tutorial provides a complete introduction to parsnip, including its place in the broader simulation and data science ecosystems. We begin by illustrating how parsnip aids in simulation initialization in two common libraries, HOOMD-Blue and LAMMPS. We then highlight parsnip’s class-leading performance reconstructing noisy experimental data. We conclude with a tutorial on using parsnip to generate new structures from existing data.

• Initializing Molecular Simulations
  • HOOMD-Blue
  • LAMMPS
• Reconstrucing Noisy Unit Cells
  • Symbolic Parsing
• Refining and Experimenting with Structures
  • Exploring β-Manganese
  • Analyzing our New Structure
  • A Note on Symmetry
  • Design Rules for Crystal Construction
  • Takeaways