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Top 7 materials-informatic Open-Source Projects
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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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InfluxDB
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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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nimCSO
nim Composition Space Optimization is a high-performance tool leveraging metaprogramming to implement several methods for selecting components (data dimensions) in compositional datasets, as to optimize the data availability and density for applications such as machine learning.
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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.
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SaaSHub
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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.
Project mention: Go, Python, Rust, and production AI applications | news.ycombinator.com | 2024-03-12Nim has also a powerful deep learning library called Arraymancer. It's selling point is that you don't have to rewrite your code from research to production. It's used in various machine learning projects, but one recent one that caught my eye was https://github.com/amkrajewski/nimCSO "Composition Space Optimization"
https://github.com/mratsim/Arraymancer
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-informatics discussion
materials-informatics related posts
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Best machine learning course for academic research?
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[Deep Learning] deep learning for molecules & materials
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If you believe like Eliezer Yudkowsky that superintelligent AI is threatening to kill us all, why aren't you evangelizing harder than Christians, why isn't it the main topic talked about in this subreddit or in Scott's blog, why aren't you focusing working only on it?
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What is the Most Comprehensive and Detailed Database For Materials?
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Robust references for computational chemistry and python
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Deep neural networks and autoencoders
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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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A note from our sponsor - SaaSHub
www.saashub.com | 15 Jun 2024
Index
What are some of the best open-source materials-informatic projects? This list will help you:
| Project | Stars | |
|---|---|---|
| 1 | pymatgen | 1,413 |
| 2 | dmol-book | 589 |
| 3 | data-resources-for-materials-science | 236 |
| 4 | BestPractices | 161 |
| 5 | CrabNet | 81 |
| 6 | nimCSO | 22 |
| 7 | Quantum_Espresso_Colab | 7 |
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