PyLAT: Python LAMMPS Analysis Tools

PyLAT uses positions and velocities from molecular dynamics simulations to calculate properties such as self-diffusivities, viscosities, ionic conductivities and dielectric constants.

Scientific Achievement

A series of tools was developed to perform post-analysis on molecular dynamics trajectories from the LAMMPS software.

Significance and Impact

PyLAT uses best practices to calculate important properties for electrolyte systems such as  viscosities, self-diffusivities, ionic conductivities, molecule or ion pair lifetimes, dielectric constants, and radial distribution functions in an accurate and reproducible manner.

Research Details

  • Requires minimal user input, which aids in both reproducibility and automation
  • Includes first-of-its-kind implementation of recently published best practices for viscosity calculations
  • Flexible parsing allows for customized LAMMPS output files

DOI:  10.1021/acs.jcim.9b00066

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