Python materials-science

Open-source Python projects categorized as materials-science
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Topics: materials-informatics Deep Learning Python Science Machine Learning
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Top 4 Python materials-science Projects

  • deepchem

    Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

  • pymatgen

    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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  • CrabNet

    Predict materials properties using only the composition information!

    • Project mention: Artificial intelligence can revolutionise science | news.ycombinator.com | 2023-09-15

    I don't know. As for "literature-based discovery," this project/paper sounded like a pretty big deal when it came out a few years ago: https://github.com/materialsintelligence/mat2vec . And I see this thing came out more recently: https://github.com/anthony-wang/CrabNet .

    Of course not all fields lend themselves as well to this as does materials science.

  • libRL

    A Python library for characterizing Microwave Absorption

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).

Python materials-science related posts

  • Query

    1 project | /r/comp_chem | 25 Sep 2022

  • Deepchem – Democratizing Deep-Learning for Drug Discovery

    1 project | news.ycombinator.com | 19 Jul 2022

  • Deepchem dataset load_tox21()

    1 project | /r/CompDrugNerds | 30 Jan 2022

  • How do I transition into bioinformatics from a senior software engineer (14 years of experience)?

    1 project | /r/bioinformatics | 23 May 2021

Index

What are some of the best open-source materials-science projects in Python? This list will help you:

Project Stars
1 deepchem 5,124
2 pymatgen 1,370
3 CrabNet 81
4 libRL 3

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