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Top 10 materials-science Open-Source Projects
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deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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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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tomviz
Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
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data-resources-for-materials-science
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
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BestPractices
Things that you should (and should not) do in your Materials Informatics research. (by anthony-wang)
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RustBCA
A free, open-source Binary Collision Approximation (BCA) code for ion-material interactions including sputtering, implantation, and reflection
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Quantum_Espresso_Colab
This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
Project mention: Artificial intelligence can revolutionise science | news.ycombinator.com | 2023-09-15I 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.
I'd like to share an example Colab notebook to show how to use atomistic modeling software Quantum Espresso (QE) on Google Colaboratory.
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).
materials-science related posts
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What is the Most Comprehensive and Detailed Database For Materials?
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Query
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Deepchem – Democratizing Deep-Learning for Drug Discovery
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Robust references for computational chemistry and python
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materialsproject/pymatgen: Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
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Deepchem dataset load_tox21()
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Any beginner to intermediate level python program projects that are CHEMISTRY based?
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A note from our sponsor - InfluxDB
www.influxdata.com | 7 Jun 2024
Index
What are some of the best open-source materials-science projects? This list will help you:
| Project | Stars | |
|---|---|---|
| 1 | deepchem | 5,209 |
| 2 | pymatgen | 1,409 |
| 3 | DFTK.jl | 406 |
| 4 | tomviz | 317 |
| 5 | data-resources-for-materials-science | 235 |
| 6 | BestPractices | 161 |
| 7 | CrabNet | 81 |
| 8 | RustBCA | 37 |
| 9 | Quantum_Espresso_Colab | 7 |
| 10 | libRL | 3 |
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