Python materials-science

Open-source Python projects categorized as materials-science
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Top 5 Python materials-science Projects

materials-science

  1. deepchem

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

  2. SaaSHub

    SaaSHub - Software Alternatives and Reviews. SaaSHub helps you find the best software and product alternatives

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  3. 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.

  4. hyperspy

    Multidimensional data analysis

    Project mention: Spectral Imaging Made Easy: A Powerful Python Library | news.ycombinator.com | 2024-12-23

    Interesting - I'm curious whether you feel that Xarray covers these use cases already?

    https://xarray.dev/

    Especially as I've said before that Hyperspy shares so many features in common with Xarray that Hyperspy should just use Xarray under the hood.

    https://github.com/hyperspy/hyperspy/discussions/3405

  5. CrabNet

    Predict materials properties using only the composition information!

  6. 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).

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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 5,660
2 pymatgen 1,548
3 hyperspy 530
4 CrabNet 90
5 libRL 3

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