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

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