AURAMAXXING (Amorphous sUrface Research And Modeling And oXide eXploration Integrated iN Generation)

This repository provides tools to grow and saturate mixed Si/Al (at the moment) amorphous oxide structures using ASE and LAMMPS (for growth) and ASE + MACE (for saturation).

Main Contributors:

• Alexander Kolganov
• Mas Klein

Installation & Dependencies

1. Python 3.9+
2. ASE

pip install ase

3. NumPy

pip install numpy

4. TQDM

pip install tqdm

5. LAMMPS (https://lammps.org). Use either the pip install below or install the lammps python library from source at https://github.com/lammps/lammps

pip install lammps

6. PyTorch

pip install torch

7. MACE (https://github.com/ACEsuit/mace)

pip install mace-torch

The representative examples script to grow and saturate a Si/Al oxide structure is provided in the folder "examples".