Welcome to P5Grand (Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble)!

P5Grand (Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble) predicts thermodynamics properties (such as average energy (E), free energy (F), and phase diagram) and ensemble-average properties (such as bandgap and dielectric constant) for pseudobinary systems using grand canonical ensemble.

---

Documentation

Getting started

• Introduction
  • Overview
  • Limitation & Current status
• Download
  • Requirements
  • Download source code
• Tutorials
  • Input files
  • Free energy mode
  • Phase diagram mode
  • PoI mode
  • options

Theoretical background

• Grand canonical ensemble
• Local strain energy

Modules

• Architecture

How to cite

• How to cite P5Grand

---

Indices and tables

• Index

• Module Index

• Search Page

---

Contact

• Dr. Gyuseung Han (hgs911121@gmail.com)

  • ORCID

• Dr. Jung-Hae Choi (choijh@kist.re.kr)

  • homepage