WH_E_seg

ANN model for predicting segregation energy distribution of hydrogen in tungsten.

Requirements

• Python 3.x
• ase
• scipy
• numpy
• torch
• dscribe
• Optional
  • jupyter-lab (to open demo.ipynb)
  • matplotlib (for data visualization)

How to use

1. Install Python and the required packages in your machine (recommand conda enviroment).
2. Clone this repository by git clone https://github.com/permissionx/WH_E_seg.git.
3. See the demo.ipynb (The author only tested it in GPU devices).