/ReSNAP

A code base to train SNAP potentials for Re using machine learning from DFT calculation data

Primary LanguagePythonMIT LicenseMIT

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.

  1. Install git, if not already packaged with your system.

  2. Download the ReSNAP source code using the command:

    git clone https://github.com/htz1992213/ReSNAP.git

Installation

  1. Navigate to ReSNAP root directory:

    cd ReSNAP

  2. Install the code, using the command:

    pip install .

Examples

From the ReSNAP root folder, go to examples folder by typing:

cd examples