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