parameter fitting for ReaxFF
Project description
ReaxFit
Parameter-fitting module for lammps-reaxff with differential_evolution of scipy.
Requirements
- lammps (library)
- numpy
- scipy
Install
- use anaconda
conda install -c conda-forge lammps
conda install scipy numpy
pip3 install reaxfit
For Windows, lammps from conda forge is not available. You can alternatively download the lammps binary with the python library from lammps.org.
- [option] install jupyterlab and ase It will be convenient to use reaxff with jupyterlab and ase.
conda install -c conda-forge jupyterlab ase
Useage
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