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pymatgen is an open-source Python library for materials analysis, offering tools to work with structures and molecules for research and development.
Analyze materials with powerful Python tools
pymatgen is an open-source Python library designed for materials science analysis. With it, you can work with crystal structures, molecules, and a variety of file formats used in computational materials research. The site offers extensive documentation, helpful guides, and links to related resources, making it easy to get started or dive deeper into advanced features.
Whether you’re a researcher, student, or developer, pymatgen provides robust tools for analyzing materials properties, automating workflows, and integrating with other scientific codes. It’s actively maintained by a supportive community and powers projects like the Materials Project, so you’ll find plenty of collaboration and up-to-date features.
If you’re interested in materials informatics, collaborative research, or developing new computational workflows in Python, pymatgen offers a friendly starting point and a wealth of information to support your work.
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