Welcome to Pymatsci’s documentation!

Pymatsci (Python Materials Science) is a robust, open-source Python library for materials analysis. It is further packaged and developed on the basis of Pymatgen, a very powerful package of material analysis. Pymatsci is dedicated to quick and easy operations, so that people can get the results they want without taking too much time.

Check out the Usage section for further information, including how to Installation the project. Of course, you can also click here for a pdf instruction.

Note

Although the current project is very crude, it is under active development.

Contents

• Usage
  • Installation
  • Tutorials
    • 1. Model
      • 1.1 Structural information of the model
      • 1.2 Graphene
      • 1.3 Magic-angle graphene
      • 1.4 Nanotube
    • 2. Thermodynamics
      • 2.1 Thermodynamic correction
        • 2.1.1 Theory
        • 2.1.1 Free gas
        • 2.1.2 Adsorbed gas
      • 2.2 Ab initio thermodynamics
        • 2.2.1 Theory
        • 2.2.2 Phase Diagrams (T-p)
        • 2.2.3 Phase Diagrams (T)
        • 2.2.4 Phase Diagrams (p)
    • 3. Surface
      • 3.1 Structural information of surface
      • 3.2 Adsorption potential energy surface
        • 3.2.1 Generate model file
        • 3.2.2 Extract data
      • 3.3 Generate all surfaces with a given maximum Miller index
• API
• Topic