Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
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Updated
Jul 18, 2024 - Python
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Deep learning for molecules and materials book
Curated list of known efforts in materials informatics, i.e. in modern materials science
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
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A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
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Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!
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Python package to aid materials design and informatics
Predict materials properties using only the composition information!
General purpose tools for high-throughput catalysis
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