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
- [option] install jupyterlab and ase It will be convenient to use reaxff with jupyterlab and ase.
conda install -c conda-forge jupyterlab ase
Useage
Project details
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