Skip to content
Open
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
94 changes: 47 additions & 47 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@
<a href="https://github.com/deepmodeling/deepmodeling-projects/releases" title="Best-of Updates"><img src="https://img.shields.io/github/release-date/deepmodeling/deepmodeling-projects?color=green&label=updated"></a>
</p>

This curated list contains 38 awesome open-source projects with a total of 4.4K stars grouped into 0 categories. All projects are ranked by a 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/deepmodeling/deepmodeling-projects/issues/new/choose), submit a [pull request](https://github.com/deepmodeling/deepmodeling-projects/pulls), or directly edit the [projects.yaml](https://github.com/deepmodeling/deepmodeling-projects/edit/main/projects.yaml). Contributions are very welcome!
This curated list contains 38 awesome open-source projects with a total of 4.5K stars grouped into 0 categories. All projects are ranked by a 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/deepmodeling/deepmodeling-projects/issues/new/choose), submit a [pull request](https://github.com/deepmodeling/deepmodeling-projects/pulls), or directly edit the [projects.yaml](https://github.com/deepmodeling/deepmodeling-projects/edit/main/projects.yaml). Contributions are very welcome!

> 🧙‍♂️ 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).

Expand Down Expand Up @@ -46,16 +46,16 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K

<details><summary><b><a href="https://github.com/deepmodeling/deepmd-kit">DeePMD-kit</a></b> (🥇29 · ⭐ 1.8K) - A deep learning package for many-body potential energy representation and molecular dynamics. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/deepmd-kit) (👨‍💻 83 · 🔀 550 · 📥 63K · 📦 38 · 📋 930 - 8% open · ⏱️ 20.10.2025):
- [GitHub](https://github.com/deepmodeling/deepmd-kit) (👨‍💻 84 · 🔀 550 · 📥 63K · 📦 39 · 📋 930 - 8% open · ⏱️ 28.10.2025):

```
git clone https://github.com/deepmodeling/deepmd-kit
```
- [PyPi](https://pypi.org/project/deepmd-kit) (📥 7.4K / month):
- [PyPi](https://pypi.org/project/deepmd-kit) (📥 7.5K / month):
```
pip install deepmd-kit
```
- [Conda](https://anaconda.org/conda-forge/deepmd-kit) (📥 2.2M · ⏱️ 01.10.2025):
- [Conda](https://anaconda.org/conda-forge/deepmd-kit) (📥 2.3M · ⏱️ 01.10.2025):
```
conda install -c conda-forge deepmd-kit
```
Expand All @@ -70,28 +70,28 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpgen">DP-GEN</a></b> (🥇24 · ⭐ 360) - The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/dpgen) (👨‍💻 73 · 🔀 180 · 📥 2K · 📦 8 · 📋 330 - 9% open · ⏱️ 20.10.2025):
- [GitHub](https://github.com/deepmodeling/dpgen) (👨‍💻 73 · 🔀 180 · 📥 2K · 📦 8 · 📋 330 - 9% open · ⏱️ 28.10.2025):

```
git clone https://github.com/deepmodeling/dpgen
```
- [PyPi](https://pypi.org/project/dpgen) (📥 1.1K / month):
- [PyPi](https://pypi.org/project/dpgen) (📥 1.4K / month):
```
pip install dpgen
```
- [Conda](https://anaconda.org/conda-forge/dpgen) (📥 45K · ⏱️ 07.08.2025):
- [Conda](https://anaconda.org/conda-forge/dpgen) (📥 46K · ⏱️ 07.08.2025):
```
conda install -c conda-forge dpgen
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpdata">dpdata</a></b> (🥇24 · ⭐ 220) - A Python package for manipulating atomistic data of software in computational science. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/dpdata">dpdata</a></b> (🥇24 · ⭐ 230) - A Python package for manipulating atomistic data of software in computational science. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/dpdata) (👨‍💻 67 · 🔀 140 · 📦 150 · 📋 130 - 20% open · ⏱️ 21.10.2025):
- [GitHub](https://github.com/deepmodeling/dpdata) (👨‍💻 67 · 🔀 140 · 📦 150 · 📋 130 - 20% open · ⏱️ 28.10.2025):

```
git clone https://github.com/deepmodeling/dpdata
```
- [PyPi](https://pypi.org/project/dpdata) (📥 20K / month):
- [PyPi](https://pypi.org/project/dpdata) (📥 18K / month):
```
pip install dpdata
```
Expand All @@ -106,24 +106,24 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
</details>
<details><summary><b><a href="https://github.com/deepmodeling/abacus-develop">ABACUS</a></b> (🥇24 · ⭐ 220) - An electronic structure package based on either plane wave basis or numerical atomic orbitals. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/abacus-develop) (👨‍💻 130 · 🔀 140 · 📋 2.4K - 6% open · ⏱️ 22.10.2025):
- [GitHub](https://github.com/deepmodeling/abacus-develop) (👨‍💻 130 · 🔀 140 · 📋 2.4K - 7% open · ⏱️ 30.10.2025):

```
git clone https://github.com/deepmodeling/abacus-develop
```
- [Conda](https://anaconda.org/conda-forge/abacus) (📥 510K · ⏱️ 23.10.2025):
- [Conda](https://anaconda.org/conda-forge/abacus) (📥 510K · ⏱️ 25.10.2025):
```
conda install -c conda-forge abacus
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpdispatcher">dpdispatcher</a></b> (🥇24 · ⭐ 52) - generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/dpdispatcher">dpdispatcher</a></b> (🥇24 · ⭐ 53) - generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/dpdispatcher) (👨‍💻 48 · 🔀 56 · 📦 69 · 📋 95 - 18% open · ⏱️ 13.10.2025):

```
git clone https://github.com/deepmodeling/dpdispatcher
```
- [PyPi](https://pypi.org/project/dpdispatcher) (📥 7K / month):
- [PyPi](https://pypi.org/project/dpdispatcher) (📥 5.7K / month):
```
pip install dpdispatcher
```
Expand All @@ -143,11 +143,11 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
```
git clone https://github.com/deepmodeling/reacnetgenerator
```
- [PyPi](https://pypi.org/project/reacnetgenerator) (📥 1.7K / month):
- [PyPi](https://pypi.org/project/reacnetgenerator) (📥 550 / month):
```
pip install reacnetgenerator
```
- [Conda](https://anaconda.org/conda-forge/reacnetgenerator) (📥 670K · ⏱️ 22.04.2025):
- [Conda](https://anaconda.org/conda-forge/reacnetgenerator) (📥 680K · ⏱️ 22.04.2025):
```
conda install -c conda-forge reacnetgenerator
```
Expand Down Expand Up @@ -182,24 +182,24 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
</details>
<details><summary><b><a href="https://github.com/deepmodeling/jax-fem">JAX-FEM</a></b> (🥈16 · ⭐ 510) - Differentiable Finite Element Method with JAX. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/jax-fem) (👨‍💻 17 · 🔀 83 · 📦 3 · 📋 63 - 52% open · ⏱️ 05.10.2025):
- [GitHub](https://github.com/deepmodeling/jax-fem) (👨‍💻 17 · 🔀 84 · 📦 3 · 📋 64 - 53% open · ⏱️ 05.10.2025):

```
git clone https://github.com/deepmodeling/jax-fem
```
- [PyPi](https://pypi.org/project/jax-fem) (📥 340 / month):
- [PyPi](https://pypi.org/project/jax-fem) (📥 330 / month):
```
pip install jax-fem
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/DeePTB">DeePTB</a></b> (🥈16 · ⭐ 90) - DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/DeePTB">DeePTB</a></b> (🥈16 · ⭐ 91) - DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/DeePTB) (👨‍💻 12 · 🔀 24 · 📦 4 · 📋 55 - 36% open · ⏱️ 24.09.2025):

```
git clone https://github.com/deepmodeling/DeePTB
```
- [PyPi](https://pypi.org/project/dptb) (📥 250 / month):
- [PyPi](https://pypi.org/project/dptb) (📥 260 / month):
```
pip install dptb
```
Expand All @@ -211,7 +211,7 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
```
git clone https://github.com/deepmodeling/dpgen2
```
- [PyPi](https://pypi.org/project/dpgen2) (📥 82 / month):
- [PyPi](https://pypi.org/project/dpgen2) (📥 88 / month):
```
pip install dpgen2
```
Expand All @@ -227,7 +227,7 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
```
git clone https://github.com/deepmodeling/dargs
```
- [PyPi](https://pypi.org/project/dargs) (📥 23K / month):
- [PyPi](https://pypi.org/project/dargs) (📥 22K / month):
```
pip install dargs
```
Expand All @@ -236,21 +236,21 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
conda install -c conda-forge dargs
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/APEX">APEX</a></b> (🥈14 · ⭐ 37) - APEX: Alloy Properties EXplorer using simulations. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/APEX">APEX</a></b> (🥈14 · ⭐ 40) - APEX: Alloy Properties EXplorer using simulations. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/APEX) (👨‍💻 7 · 🔀 22 · 📦 4 · 📋 9 - 11% open · ⏱️ 10.04.2025):
- [GitHub](https://github.com/deepmodeling/APEX) (👨‍💻 7 · 🔀 22 · 📦 4 · 📋 10 - 10% open · ⏱️ 10.04.2025):

```
git clone https://github.com/deepmodeling/APEX
```
- [PyPi](https://pypi.org/project/apex-flow) (📥 500 / month):
- [PyPi](https://pypi.org/project/apex-flow) (📥 510 / month):
```
pip install apex-flow
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/DMFF">DMFF</a></b> (🥈13 · ⭐ 180) - DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable.. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/DMFF) (👨‍💻 16 · 🔀 47 · 📋 28 - 32% open · ⏱️ 06.08.2025):
- [GitHub](https://github.com/deepmodeling/DMFF) (👨‍💻 17 · 🔀 47 · 📋 28 - 32% open · ⏱️ 06.08.2025):

```
git clone https://github.com/deepmodeling/DMFF
Expand All @@ -267,7 +267,7 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
```
git clone https://github.com/deepmodeling/dpgui
```
- [PyPi](https://pypi.org/project/dpgui) (📥 8.9K / month):
- [PyPi](https://pypi.org/project/dpgui) (📥 9.7K / month):
```
pip install dpgui
```
Expand All @@ -279,7 +279,7 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
```
git clone https://github.com/deepmodeling/rid-kit
```
- [PyPi](https://pypi.org/project/rid-kit) (📥 80 / month):
- [PyPi](https://pypi.org/project/rid-kit) (📥 69 / month):
```
pip install rid-kit
```
Expand All @@ -299,7 +299,7 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
```
git clone https://github.com/deepmodeling/fealpy
```
- [PyPi](https://pypi.org/project/fealpy) (📥 1.9K / month):
- [PyPi](https://pypi.org/project/fealpy) (📥 1.2K / month):
```
pip install fealpy
```
Expand All @@ -311,21 +311,21 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
```
git clone https://github.com/deepmodeling/deepmodeling_sphinx
```
- [PyPi](https://pypi.org/project/deepmodeling_sphinx) (📥 1.4K / month):
- [PyPi](https://pypi.org/project/deepmodeling_sphinx) (📥 1.3K / month):
```
pip install deepmodeling_sphinx
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/fpop">fpop</a></b> (🥉10 · ⭐ 3 · 💤) - <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/dpti">dpti</a></b> (🥉10 · ⭐ 30 · 💤) - A Python Package to Automate Thermodynamic Integration Calculations for Free Energy. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/fpop) (👨‍💻 4 · 🔀 12 · 📦 15 · ⏱️ 01.07.2024):
- [GitHub](https://github.com/deepmodeling/dpti) (👨‍💻 17 · 🔀 21 · 📦 2 · 📋 10 - 90% open · ⏱️ 15.03.2025):

```
git clone https://github.com/deepmodeling/fpop
git clone https://github.com/deepmodeling/dpti
```
- [PyPi](https://pypi.org/project/fpop) (📥 1.1K / month):
- [PyPi](https://pypi.org/project/dpti) (📥 57 / month):
```
pip install fpop
pip install dpti
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/args">args</a></b> (🥉10 · ⭐ 2) - DeepModeling dargs arguments generation. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
Expand All @@ -335,7 +335,7 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
```
git clone https://github.com/deepmodeling/args
```
- [npm](https://www.npmjs.com/package/@deepmodeling/args) (📥 290 / month):
- [npm](https://www.npmjs.com/package/@deepmodeling/args) (📥 270 / month):
```
npm install @deepmodeling/args
```
Expand All @@ -348,24 +348,24 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
git clone https://github.com/deepmodeling/deepks-kit
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpti">dpti</a></b> (🥉9 · ⭐ 30 · 💤) - A Python Package to Automate Thermodynamic Integration Calculations for Free Energy. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/AIS-Square">AIS-Square</a></b> (🥉9 · ⭐ 14) - <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/dpti) (👨‍💻 17 · 🔀 20 · 📦 2 · 📋 10 - 90% open · ⏱️ 15.03.2025):
- [GitHub](https://github.com/deepmodeling/AIS-Square) (👨‍💻 8 · 🔀 8 · 📋 6 - 83% open · ⏱️ 29.10.2025):

```
git clone https://github.com/deepmodeling/dpti
```
- [PyPi](https://pypi.org/project/dpti) (📥 50 / month):
```
pip install dpti
git clone https://github.com/deepmodeling/AIS-Square
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/AIS-Square">AIS-Square</a></b> (🥉9 · ⭐ 14) - <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/fpop">fpop</a></b> (🥉9 · ⭐ 3 · 💤) - <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/AIS-Square) (👨‍💻 8 · 🔀 8 · 📋 6 - 83% open · ⏱️ 13.10.2025):
- [GitHub](https://github.com/deepmodeling/fpop) (👨‍💻 4 · 🔀 12 · 📦 15 · ⏱️ 01.07.2024):

```
git clone https://github.com/deepmodeling/AIS-Square
git clone https://github.com/deepmodeling/fpop
```
- [PyPi](https://pypi.org/project/fpop) (📥 760 / month):
```
pip install fpop
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/community">community</a></b> (🥉8 · ⭐ 89) - DeepModeling community content. <code>Unlicensed</code></summary>
Expand Down Expand Up @@ -470,7 +470,7 @@ This curated list contains 38 awesome open-source projects with a total of 4.4K
</details>
<details><summary><b><a href="https://github.com/deepmodeling/openfinite">openfinite</a></b> (🥉1 · ⭐ 1 · 💤) - <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/openfinite) (👨‍💻 2 · 🔀 1 · ⏱️ 06.10.2021):
- [GitHub](https://github.com/deepmodeling/openfinite) (👨‍💻 2 · 🔀 2 · ⏱️ 06.10.2021):

```
git clone https://github.com/deepmodeling/openfinite
Expand Down
12 changes: 12 additions & 0 deletions history/2025-10-30_changes.md
Original file line number Diff line number Diff line change
@@ -0,0 +1,12 @@
## 📈 Trending Up

_Projects that have a higher project-quality score compared to the last update. There might be a variety of reasons, such as increased downloads or code activity._

- <b><a href="https://github.com/deepmodeling/dpti">dpti</a></b> (🥉10 · ⭐ 30 · 💤) - A Python Package to Automate Thermodynamic Integration Calculations for Free Energy. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code>

## 📉 Trending Down

_Projects that have a lower project-quality score compared to the last update. There might be a variety of reasons such as decreased downloads or code activity._

- <b><a href="https://github.com/deepmodeling/fpop">fpop</a></b> (🥉9 · ⭐ 3 · 💤) - <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code>

Loading