Top AI Repos — open-source AI, indexed and scored
Top AI Repos tracks AI repositories on GitHub and answers two different questions about each one: is it moving right now, and would you bet a product on it.
Top AI Repos tracks AI repositories on GitHub and answers two different questions about each one: is it moving right now, and would you bet a product on it.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
| Date | Stars |
|---|---|
| 2026-07-24 | 706 |
| 2026-07-25 | 706 |
| 2026-07-28 | 706 |
| 2026-07-30 | 706 |
| 2026-07-31 | 707 |
| 2026-08-06 | 709 |
Today
+2 stars today
This week
+3 stars this week
This month
— stars this month
Momentum
11.0
growth rate 0.43%/day
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Best of Atomistic Machine Learning ⚛️🧬💎
<br>
</h1>
<p align="center">
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<p align="center">
<strong>🏆 A ranked list of awesome atomistic machine learning (AML) projects. Updated regularly.</strong>
</p>
<p align="center">
<a href="https://best-of.org" title="Best-of Badge"><img src="http://bit.ly/3o3EHNN"></a>
<a href="#Contents" title="Project Count"><img src="https://img.shields.io/badge/projects-520-blue.svg?color=5ac4bf"></a>
<a href="#Contribution" title="Contributions are welcome"><img src="https://img.shields.io/badge/contributions-welcome-green.svg"></a>
<a href="https://github.com/JuDFTteam/best-of-atomistic-machine-learning/releases" title="Best-of Updates"><img src="https://img.shields.io/github/release-date/JuDFTteam/best-of-atomistic-machine-learning?color=green&label=updated"></a>
<a href="https://doi.org/10.5281/zenodo.10430261"><img src="https://zenodo.org/badge/DOI/10.5281/zenodo.10430261.svg" alt="DOI"></a>
</p>
This curated list contains 520 awesome open-source projects with a total of 250K stars grouped into 23 categories. All projects are ranked by a [project-quality score](https://github.com/best-of-lists/best-of-generator#project-quality-score), which is calculated based on various metrics automatically collected from GitHub and different package managers. If you like to add or update projects, feel free to open an [issue](https://github.com/JuDFTteam/best-of-atomistic-machine-learning/issues/new/choose), submit a [pull request](https://github.com/JuDFTteam/best-of-atomistic-machine-learning/pulls), or directly edit the [projects.yaml](https://github.com/JuDFTteam/best-of-atomistic-machine-learning/edit/main/projects.yaml).
The current focus of this list is more on simulation data rather than experimental data, and more on materials rather than drug design. Nevertheless, contributions from other fields are warmly welcome!
<strong>How to cite.</strong> See the button "Cite this repository" on the right side-bar.
> 🧙♂️ Discover other [best-of lists](https://best-of.org) or [create your own](https://github.com/best-of-lists/best-of/blob/main/create-best-of-list.md).
## Contents
- [Active learning](#active-learning) _9 projects_
- [Community resources](#community-resources) _39 projects_
- [Datasets](#datasets) _55 projects_
- [Data Structures](#data-structures) _4 projects_
- [Density functional theory (ML-DFT)](#density-functional-theory-ml-dft) _39 projects_
- [Educational Resources](#educational-resources) _32 projects_
- [Explainable Artificial intelligence (XAI)](#explainable-artificial-intelligence-xai) _4 projects_
- [Electronic structure methods (ML-ESM)](#electronic-structure-methods-ml-esm) _6 projects_
- [General Tools](#general-tools) _24 projects_
- [Generative Models](#generative-models) _18 projects_
- [Interatomic Potentials (ML-IAP)](#interatomic-potentials-ml-iap) _78 projects_
- [Language Models](#language-models) _25 projects_
- [Materials Discovery](#materials-discovery) _14 projects_
- [Mathematical tools](#mathematical-tools) _14 projects_
- [Molecular Dynamics](#molecular-dynamics) _15 projects_
- [Probabilistic ML](#probabilistic-ml) _1 projects_
- [Reinforcement Learning](#reinforcement-learning) _2 projects_
- [Representation Engineering](#representation-engineering) _31 projects_
- [Representation LearningExcerpt of 227,360 characters
Read on GitHub
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Janosh Riebesell · @periodiclabs · United States
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Would you bet a product on this? Bounded 0–100 and slow moving.
matched fp:2d6f16ca78b5232e, topic:scientific-computing, topic:drug-discovery
matched fp:2d6f16ca78b5232e, topic:awesome-list, readme:curated list