This program was designed for easy interface between the crystallographic information file (.cif) and the Large-scale Atomic Molecular Massively Parallel Simulator (Lammps).


Simply install from PyPI:

pip install lammps-interface

For development purposes, clone the repository and install it from source:

pip install -e .

Note: In both cases, this adds lammps-interface to your PATH.


Command line interface

To see the optional arguments type:

lammps-interface --help

To create Lammps simulation files for a given cif file type:

lammps-interface cif_file.cif

This will create Lammps simulation files with UFF parameters.

Jupyter notebook

In order to implement module to your project check out Jupyter notebooks provided in this repository in /notebooks for usage examples.


MIT licence (see LICENCE file)


The publication associated with this code is found here:

Boyd, P. G., Moosavi, S. M., Witman, M. & Smit, B. Force-Field Prediction of Materials Properties in Metal-Organic Frameworks. J. Phys. Chem. Lett. 8, 357–363 (2017).

Indices and tables