Pymatgen.org

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Overview & More informations

Pymatgen.org is a website that provides access to the Pymatgen software package. Pymatgen is a Python library for materials analysis. It provides tools for crystal structure manipulation, electronic structure calculations, and materials property prediction. Pymatgen is open-source and free to use.

The Pymatgen website includes documentation, tutorials, and examples. It also provides a forum for users to ask questions and share ideas. The website is a valuable resource for anyone who is interested in using Pymatgen for materials analysis.

Here are some of the key features of Pymatgen:

* **Crystal structure manipulation:** Pymatgen provides tools for creating, manipulating, and visualizing crystal structures. This includes tools for generating surfaces, defects, and interfaces.
* **Electronic structure calculations:** Pymatgen can be used to perform electronic structure calculations using a variety of methods, including density functional theory (DFT) and Hartree-Fock theory.
* **Materials property prediction:** Pymatgen provides tools for predicting materials properties, such as elastic constants, thermal conductivity, and electronic band structure.

Pymatgen is a powerful tool for materials analysis. It is used by researchers in a variety of fields, including materials science, chemistry, and physics. The Pymatgen website is a valuable resource for anyone who is interested in using Pymatgen for materials analysis.

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