Python scripting to streamline your workflows

The Python Library for Automating Molecular Simulation (PLAMS) is powerful and flexible Python tool interfaced to the Amsterdam Modeling Suite engines ADF, BAND, DFTB, MOPAC, ReaxFF, and UFF. PLAMS is easily extendable and interfaced to external molecular modeling programs.

python workflow

PLAMS python scripts take care of input preparation, job handling, file management, output analysis, and are ideally suited for building more advanced data workflows.

How PLAMS can make your life easier

  • Build high-throughput scripts for repetitive tasks for many different molecules
  • Seamlessly pass on coordinates across codes
  • Easily extract and manipulate output data
  • Analyze results on the fly
  • Set up and submit many (linked) jobs

PLAMS in action

With the help of PLAMS you can not only automatize your workflows easily, but also analyze the results of your calculations. For example, the GCMC AMS tutorial on LiS batteries uses a few lines of PLAMS to calculate discharge voltage profiles from the Monte Carlo snapshots. The analysis part of the tutorial demonstrates how to open an AMS results file, collect the number of Li-atoms per frame and the total energies to calculate the voltage.