- 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).
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.
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.
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).