ReSNAP
ReSNAP is a code base to train a SNAP potential for Re using machine learning from DFT calculation data.
Requirements
ReSNAP requires ase, tqdm, lammps, sklearn, pymatgen (and their dependencies).
Source Code
If not available already, use the following steps.
Install git, if not already packaged with your system.
Download the ReSNAP source code using the command:
git clone https://github.com/htz1992213/ReSNAP.git
Installation
Navigate to ReSNAP root directory:
cd ReSNAP
Install the code, using the command:
pip install .
Examples
From the ReSNAP root folder, go to examples folder by typing:
cd examples