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Best-of update: 2024.10.10
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njzjz authored Oct 10, 2024
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<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 3.4K 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 3.5K 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 @@ -44,22 +44,22 @@ This curated list contains 38 awesome open-source projects with a total of 3.4K

<a href="#contents"><img align="right" width="15" height="15" src="https://git.io/JtehR" alt="Back to top"></a>

<details><summary><b><a href="https://github.com/deepmodeling/deepmd-kit">DeePMD-kit</a></b> (🥇26 · ⭐ 1.5K · 📉) - 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>
<details><summary><b><a href="https://github.com/deepmodeling/deepmd-kit">DeePMD-kit</a></b> (🥇26 · ⭐ 1.5K) - 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) (👨‍💻 69 · 🔀 490 · 📥 40K · 📦 16 · 📋 780 - 10% open · ⏱️ 17.09.2024):
- [GitHub](https://github.com/deepmodeling/deepmd-kit) (👨‍💻 69 · 🔀 490 · 📥 41K · 📦 17 · 📋 790 - 11% open · ⏱️ 17.09.2024):

```
git clone https://github.com/deepmodeling/deepmd-kit
```
- [PyPi](https://pypi.org/project/deepmd-kit) (📥 3.2K / month):
- [PyPi](https://pypi.org/project/deepmd-kit) (📥 7.4K / month):
```
pip install deepmd-kit
```
- [Conda](https://anaconda.org/conda-forge/deepmd-kit) (📥 1.1M · ⏱️ 25.09.2024):
```
conda install -c conda-forge deepmd-kit
```
- [npm](https://www.npmjs.com/package/deepmd-kit) (📥 13 / month):
- [npm](https://www.npmjs.com/package/deepmd-kit) (📥 10 / month):
```
npm install deepmd-kit
```
Expand All @@ -70,12 +70,12 @@ This curated list contains 38 awesome open-source projects with a total of 3.4K
</details>
<details><summary><b><a href="https://github.com/deepmodeling/abacus-develop">ABACUS</a></b> (🥇26 · ⭐ 170) - 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) (👨‍💻 120 · 🔀 130 · 📋 1.9K - 11% open · ⏱️ 02.10.2024):
- [GitHub](https://github.com/deepmodeling/abacus-develop) (👨‍💻 120 · 🔀 130 · 📋 1.9K - 10% open · ⏱️ 10.10.2024):

```
git clone https://github.com/deepmodeling/abacus-develop
```
- [Conda](https://anaconda.org/conda-forge/abacus) (📥 190K · ⏱️ 30.09.2024):
- [Conda](https://anaconda.org/conda-forge/abacus) (📥 200K · ⏱️ 30.09.2024):
```
conda install -c conda-forge abacus
```
Expand All @@ -87,11 +87,11 @@ This curated list contains 38 awesome open-source projects with a total of 3.4K
```
git clone https://github.com/deepmodeling/dpdata
```
- [PyPi](https://pypi.org/project/dpdata) (📥 43K / month):
- [PyPi](https://pypi.org/project/dpdata) (📥 47K / month):
```
pip install dpdata
```
- [Conda](https://anaconda.org/conda-forge/dpdata) (📥 78K · ⏱️ 21.09.2024):
- [Conda](https://anaconda.org/conda-forge/dpdata) (📥 79K · ⏱️ 21.09.2024):
```
conda install -c conda-forge dpdata
```
Expand All @@ -100,30 +100,30 @@ This curated list contains 38 awesome open-source projects with a total of 3.4K
docker pull dptechnology/dpdata
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpgen">DP-GEN</a></b> (🥇22 · ⭐ 300 · 📉) - 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>
<details><summary><b><a href="https://github.com/deepmodeling/dpgen">DP-GEN</a></b> (🥇22 · ⭐ 300) - 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) (👨‍💻 64 · 🔀 170 · 📥 1.8K · 📦 6 · 📋 300 - 11% open · ⏱️ 10.04.2024):
- [GitHub](https://github.com/deepmodeling/dpgen) (👨‍💻 64 · 🔀 170 · 📥 1.8K · 📦 7 · 📋 300 - 11% open · ⏱️ 10.04.2024):

```
git clone https://github.com/deepmodeling/dpgen
```
- [PyPi](https://pypi.org/project/dpgen) (📥 760 / month):
- [PyPi](https://pypi.org/project/dpgen) (📥 1.1K / month):
```
pip install dpgen
```
- [Conda](https://anaconda.org/conda-forge/dpgen) (📥 32K · ⏱️ 10.04.2024):
- [Conda](https://anaconda.org/conda-forge/dpgen) (📥 33K · ⏱️ 10.04.2024):
```
conda install -c conda-forge dpgen
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpdispatcher">dpdispatcher</a></b> (🥇22 · ⭐ 42) - 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) (👨‍💻 47 · 🔀 54 · 📦 50 · 📋 77 - 20% open · ⏱️ 01.10.2024):
- [GitHub](https://github.com/deepmodeling/dpdispatcher) (👨‍💻 47 · 🔀 54 · 📦 51 · 📋 77 - 20% open · ⏱️ 06.10.2024):

```
git clone https://github.com/deepmodeling/dpdispatcher
```
- [PyPi](https://pypi.org/project/dpdispatcher) (📥 3K / month):
- [PyPi](https://pypi.org/project/dpdispatcher) (📥 4.5K / month):
```
pip install dpdispatcher
```
Expand All @@ -136,18 +136,18 @@ This curated list contains 38 awesome open-source projects with a total of 3.4K
docker pull dptechnology/dpdispatcher
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/reacnetgenerator">reacnetgenerator</a></b> (🥈20 · ⭐ 65) - an automatic reaction network generator for reactive molecular dynamics simulation. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/reacnetgenerator">reacnetgenerator</a></b> (🥈21 · ⭐ 65 · 📈) - an automatic reaction network generator for reactive molecular dynamics simulation. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/reacnetgenerator) (👨‍💻 18 · 🔀 37 · 📦 2 · 📋 120 - 4% open · ⏱️ 03.10.2024):
- [GitHub](https://github.com/deepmodeling/reacnetgenerator) (👨‍💻 18 · 🔀 38 · 📦 3 · 📋 120 - 4% open · ⏱️ 05.10.2024):

```
git clone https://github.com/deepmodeling/reacnetgenerator
```
- [PyPi](https://pypi.org/project/reacnetgenerator) (📥 4.1K / month):
- [PyPi](https://pypi.org/project/reacnetgenerator) (📥 7.1K / month):
```
pip install reacnetgenerator
```
- [Conda](https://anaconda.org/conda-forge/reacnetgenerator) (📥 420K · ⏱️ 10.05.2024):
- [Conda](https://anaconda.org/conda-forge/reacnetgenerator) (📥 420K · ⏱️ 04.10.2024):
```
conda install -c conda-forge reacnetgenerator
```
Expand Down Expand Up @@ -183,7 +183,7 @@ This curated list contains 38 awesome open-source projects with a total of 3.4K
```
pip install dargs
```
- [Conda](https://anaconda.org/conda-forge/dargs) (📥 31K · ⏱️ 15.07.2024):
- [Conda](https://anaconda.org/conda-forge/dargs) (📥 32K · ⏱️ 15.07.2024):
```
conda install -c conda-forge dargs
```
Expand All @@ -198,54 +198,54 @@ This curated list contains 38 awesome open-source projects with a total of 3.4K
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpgen2">DPGEN2</a></b> (🥈17 · ⭐ 33) - 2nd generation of the Deep Potential GENerator. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/dpgen2) (👨‍💻 14 · 🔀 24 · 📦 4 · 📋 32 - 28% open · ⏱️ 02.10.2024):
- [GitHub](https://github.com/deepmodeling/dpgen2) (👨‍💻 14 · 🔀 24 · 📦 5 · 📋 32 - 28% open · ⏱️ 06.10.2024):

```
git clone https://github.com/deepmodeling/dpgen2
```
- [PyPi](https://pypi.org/project/dpgen2) (📥 220 / month):
- [PyPi](https://pypi.org/project/dpgen2) (📥 380 / month):
```
pip install dpgen2
```
- [Docker Hub](https://hub.docker.com/r/dptechnology/dpgen2) (📥 3.6K · ⏱️ 02.10.2024):
- [Docker Hub](https://hub.docker.com/r/dptechnology/dpgen2) (📥 3.6K · ⏱️ 06.10.2024):
```
docker pull dptechnology/dpgen2
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/DeePTB">DeePTB</a></b> (🥈16 · ⭐ 47) - DeePTB: A deep learning package for tight-binding approach 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 · ⭐ 49) - DeePTB: A deep learning package for tight-binding approach with ab initio accuracy. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/DeePTB) (👨‍💻 10 · 🔀 15 · 📦 1 · 📋 36 - 22% open · ⏱️ 19.09.2024):
- [GitHub](https://github.com/deepmodeling/DeePTB) (👨‍💻 10 · 🔀 15 · 📦 2 · 📋 36 - 22% open · ⏱️ 03.10.2024):

```
git clone https://github.com/deepmodeling/DeePTB
```
- [PyPi](https://pypi.org/project/dptb) (📥 240 / month):
- [PyPi](https://pypi.org/project/dptb) (📥 350 / month):
```
pip install dptb
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/APEX">APEX</a></b> (🥈15 · ⭐ 22) - 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/jax-fem">JAX-FEM</a></b> (🥈15 · ⭐ 260 · 📈) - Differentiable Finite Element Method with JAX. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/APEX) (👨‍💻 6 · 🔀 16 · 📦 1 · ⏱️ 27.08.2024):
- [GitHub](https://github.com/deepmodeling/jax-fem) (👨‍💻 8 · 🔀 39 · 📦 3 · 📋 32 - 62% open · ⏱️ 09.10.2024):

```
git clone https://github.com/deepmodeling/APEX
git clone https://github.com/deepmodeling/jax-fem
```
- [PyPi](https://pypi.org/project/apex-flow) (📥 870 / month):
- [PyPi](https://pypi.org/project/jax-fem) (📥 420 / month):
```
pip install apex-flow
pip install jax-fem
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/jax-fem">JAX-FEM</a></b> (🥈14 · ⭐ 250) - Differentiable Finite Element Method with JAX. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/APEX">APEX</a></b> (🥈15 · ⭐ 23) - APEX: Alloy Properties EXplorer using simulations. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/jax-fem) (👨‍💻 8 · 🔀 40 · 📦 2 · 📋 32 - 62% open · ⏱️ 26.09.2024):
- [GitHub](https://github.com/deepmodeling/APEX) (👨‍💻 6 · 🔀 16 · 📦 2 · 📋 8 - 12% open · ⏱️ 27.08.2024):

```
git clone https://github.com/deepmodeling/jax-fem
git clone https://github.com/deepmodeling/APEX
```
- [PyPi](https://pypi.org/project/jax-fem) (📥 310 / month):
- [PyPi](https://pypi.org/project/apex-flow) (📥 2.3K / month):
```
pip install jax-fem
pip install apex-flow
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/DMFF">DMFF</a></b> (🥈14 · ⭐ 150 · 💤) - 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>
Expand All @@ -255,55 +255,55 @@ This curated list contains 38 awesome open-source projects with a total of 3.4K
```
git clone https://github.com/deepmodeling/DMFF
```
- [Conda](https://anaconda.org/conda-forge/dmff) (📥 980 · ⏱️ 06.01.2024):
- [Conda](https://anaconda.org/conda-forge/dmff) (📥 1K · ⏱️ 06.01.2024):
```
conda install -c conda-forge dmff
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/rid-kit">rid-kit</a></b> (🥈14 · ⭐ 44) - Reinforced dynamics. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/rid-kit) (👨‍💻 14 · 🔀 22 · 📥 140 · 📦 1 · 📋 4 - 25% open · ⏱️ 27.06.2024):
- [GitHub](https://github.com/deepmodeling/rid-kit) (👨‍💻 14 · 🔀 22 · 📥 140 · 📦 2 · 📋 4 - 25% open · ⏱️ 27.06.2024):

```
git clone https://github.com/deepmodeling/rid-kit
```
- [PyPi](https://pypi.org/project/rid-kit) (📥 180 / month):
- [PyPi](https://pypi.org/project/rid-kit) (📥 450 / month):
```
pip install rid-kit
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpgui">DP-GUI</a></b> (🥉13 · ⭐ 7) - A web-based GUI for user inputs. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/dpgui) (👨‍💻 4 · 🔀 5 · 📦 8 · ⏱️ 11.09.2024):
- [GitHub](https://github.com/deepmodeling/dpgui) (👨‍💻 4 · 🔀 5 · 📦 9 · ⏱️ 11.09.2024):

```
git clone https://github.com/deepmodeling/dpgui
```
- [PyPi](https://pypi.org/project/dpgui) (📥 18K / month):
- [PyPi](https://pypi.org/project/dpgui) (📥 20K / month):
```
pip install dpgui
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/deepmodeling_sphinx">deepmodeling_sphinx</a></b> (🥉12 · ⭐ 2) - Sphinx extension for DeepModeling projects. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/deepmodeling_sphinx">deepmodeling_sphinx</a></b> (🥉13 · ⭐ 3 · 📈) - Sphinx extension for DeepModeling projects. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/deepmodeling_sphinx) (👨‍💻 7 · 🔀 6 · ⏱️ 11.09.2024):
- [GitHub](https://github.com/deepmodeling/deepmodeling_sphinx) (👨‍💻 7 · 🔀 7 · ⏱️ 11.09.2024):

```
git clone https://github.com/deepmodeling/deepmodeling_sphinx
```
- [PyPi](https://pypi.org/project/deepmodeling_sphinx) (📥 2.2K / month):
- [PyPi](https://pypi.org/project/deepmodeling_sphinx) (📥 2.9K / month):
```
pip install deepmodeling_sphinx
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpti">dpti</a></b> (🥉11 · ⭐ 21) - 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/dpti">dpti</a></b> (🥉12 · ⭐ 21 · 📈) - 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/dpti) (👨‍💻 19 · 🔀 19 · 📦 1 · ⏱️ 14.08.2024):
- [GitHub](https://github.com/deepmodeling/dpti) (👨‍💻 19 · 🔀 19 · 📦 2 · ⏱️ 14.08.2024):

```
git clone https://github.com/deepmodeling/dpti
```
- [PyPi](https://pypi.org/project/dpti) (📥 140 / month):
- [PyPi](https://pypi.org/project/dpti) (📥 220 / month):
```
pip install dpti
```
Expand All @@ -318,7 +318,7 @@ This curated list contains 38 awesome open-source projects with a total of 3.4K
</details>
<details><summary><b><a href="https://github.com/deepmodeling/GPUMD">GPUMD</a></b> (🥉10 · ⭐ 3 · 🐣) - Graphics Processing Units Molecular Dynamics. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/GPUMD) (👨‍💻 34 · ⏱️ 03.09.2024):
- [GitHub](https://github.com/deepmodeling/GPUMD) (👨‍💻 34 · ⏱️ 03.10.2024):

```
git clone https://github.com/deepmodeling/GPUMD
Expand All @@ -339,26 +339,26 @@ This curated list contains 38 awesome open-source projects with a total of 3.4K
```
git clone https://github.com/deepmodeling/fealpy
```
- [PyPi](https://pypi.org/project/fealpy) (📥 200 / month):
- [PyPi](https://pypi.org/project/fealpy) (📥 390 / month):
```
pip install fealpy
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/args">args</a></b> (🥉8 · ⭐ 2 · 📉) - DeepModeling dargs arguments generation. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/args">args</a></b> (🥉8 · ⭐ 2) - DeepModeling dargs arguments generation. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/args) (👨‍💻 3 · 🔀 2 · 📦 5 · ⏱️ 02.09.2024):

```
git clone https://github.com/deepmodeling/args
```
- [npm](https://www.npmjs.com/package/@deepmodeling/args) (📥 77 / month):
- [npm](https://www.npmjs.com/package/@deepmodeling/args) (📥 71 / month):
```
npm install @deepmodeling/args
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/fpop">fpop</a></b> (🥉8 · ⭐ 2) - <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/fpop) (👨‍💻 4 · 🔀 11 · 📦 8 · ⏱️ 01.07.2024):
- [GitHub](https://github.com/deepmodeling/fpop) (👨‍💻 4 · 🔀 11 · 📦 9 · ⏱️ 01.07.2024):

```
git clone https://github.com/deepmodeling/fpop
Expand Down Expand Up @@ -396,7 +396,7 @@ This curated list contains 38 awesome open-source projects with a total of 3.4K
git clone https://github.com/deepmodeling/tutorials
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/AIS-Square">AIS-Square</a></b> (🥉6 · ⭐ 10 · 💤) - <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> (🥉6 · ⭐ 12 · 💤) - <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 · ⏱️ 06.12.2023):

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