• Peter Boyd
• Mohamad Moosavi
• Matthew Witman

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

Clone the repository, enter the directory and install dependencies by:

pip install -r requirements.txt

The Python module can be installed globally by:

python setup.py install

To see the optional arguments type:

python lammps_interface.py --help

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

python lammps_interface.py cif_file.cif

This will create Lammps simulation files with UFF parameters.

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).

dx.doi.org/10.1021/acs.jpclett.6b02532