EZFF – Easy Multi-objective Forcefield Optimization

EZFF is a Python-based library for quick and easy parameterization of forcefields and interatomic potentials for molecular dynamics simulations. EZFF provides interfaces to popular atomistic simulation software, GULP, LAMMPS, VASP, RXMD, and QChem and uses Platypus for solving multi-objective optimization problems. Use the links below to get started.


Install from PyPI using the command

pip install EZFF

Alternatively, you can install the latest developmental version from GitHub via

git clone https://github.com/arvk/EZFF.git
python setup.py install


  1. Please make sure to submit only passing builds
  2. Adhere to PEP8 where you can
  3. Submit a pull request


EZFF source code and documentation is released under the MIT License

Indices and tables