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Jan 17, 2025
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Best-of update: 2025.01.16 #78

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106 changes: 53 additions & 53 deletions README.md
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Expand Up @@ -44,22 +44,22 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K

<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> (🥇29 · ⭐ 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> (🥇29 · ⭐ 1.6K) - 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) (👨‍💻 73 · 🔀 510 · 📥 46K · 📦 23 · 📋 860 - 9% open · ⏱️ 23.12.2024):
- [GitHub](https://github.com/deepmodeling/deepmd-kit) (👨‍💻 73 · 🔀 500 · 📥 47K · 📦 24 · 📋 860 - 9% open · ⏱️ 23.12.2024):

```
git clone https://github.com/deepmodeling/deepmd-kit
```
- [PyPi](https://pypi.org/project/deepmd-kit) (📥 5.8K / month):
- [PyPi](https://pypi.org/project/deepmd-kit) (📥 7.3K / month):
```
pip install deepmd-kit
```
- [Conda](https://anaconda.org/conda-forge/deepmd-kit) (📥 1.4M · ⏱️ 24.12.2024):
```
conda install -c conda-forge deepmd-kit
```
- [npm](https://www.npmjs.com/package/deepmd-kit) (📥 12 / month):
- [npm](https://www.npmjs.com/package/deepmd-kit) (📥 13 / month):
```
npm install deepmd-kit
```
Expand All @@ -70,12 +70,12 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
</details>
<details><summary><b><a href="https://github.com/deepmodeling/abacus-develop">ABACUS</a></b> (🥇26 · ⭐ 180) - 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 · 🔀 140 · 📋 2.1K - 5% open · ⏱️ 09.01.2025):
- [GitHub](https://github.com/deepmodeling/abacus-develop) (👨‍💻 120 · 🔀 140 · 📋 2.1K - 5% open · ⏱️ 15.01.2025):

```
git clone https://github.com/deepmodeling/abacus-develop
```
- [Conda](https://anaconda.org/conda-forge/abacus) (📥 270K · ⏱️ 27.12.2024):
- [Conda](https://anaconda.org/conda-forge/abacus) (📥 280K · ⏱️ 27.12.2024):
```
conda install -c conda-forge abacus
```
Expand All @@ -87,23 +87,23 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
```
git clone https://github.com/deepmodeling/dpgen
```
- [PyPi](https://pypi.org/project/dpgen) (📥 840 / month):
- [PyPi](https://pypi.org/project/dpgen) (📥 980 / month):
```
pip install dpgen
```
- [Conda](https://anaconda.org/conda-forge/dpgen) (📥 35K · ⏱️ 24.11.2024):
- [Conda](https://anaconda.org/conda-forge/dpgen) (📥 36K · ⏱️ 24.11.2024):
```
conda install -c conda-forge dpgen
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpdata">dpdata</a></b> (🥇23 · ⭐ 200) - 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) (👨‍💻 61 · 🔀 130 · 📦 130 · 📋 100 - 18% open · ⏱️ 20.09.2024):
- [GitHub](https://github.com/deepmodeling/dpdata) (👨‍💻 61 · 🔀 130 · 📦 130 · 📋 110 - 19% open · ⏱️ 20.09.2024):

```
git clone https://github.com/deepmodeling/dpdata
```
- [PyPi](https://pypi.org/project/dpdata) (📥 23K / month):
- [PyPi](https://pypi.org/project/dpdata) (📥 22K / month):
```
pip install dpdata
```
Expand All @@ -118,48 +118,48 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpdispatcher">dpdispatcher</a></b> (🥈22 · ⭐ 47) - 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) (👨‍💻 46 · 🔀 53 · 📦 53 · 📋 81 - 22% open · ⏱️ 23.12.2024):
- [GitHub](https://github.com/deepmodeling/dpdispatcher) (👨‍💻 46 · 🔀 53 · 📦 53 · 📋 81 - 22% open · ⏱️ 14.01.2025):

```
git clone https://github.com/deepmodeling/dpdispatcher
```
- [PyPi](https://pypi.org/project/dpdispatcher) (📥 3.1K / month):
- [PyPi](https://pypi.org/project/dpdispatcher) (📥 3.8K / month):
```
pip install dpdispatcher
```
- [Conda](https://anaconda.org/conda-forge/dpdispatcher) (📥 19K · ⏱️ 30.12.2024):
```
conda install -c conda-forge dpdispatcher
```
- [Docker Hub](https://hub.docker.com/r/dptechnology/dpdispatcher) (📥 110K · ⏱️ 30.08.2024):
- [Docker Hub](https://hub.docker.com/r/dptechnology/dpdispatcher) (📥 120K · ⏱️ 30.08.2024):
```
docker pull dptechnology/dpdispatcher
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/reacnetgenerator">reacnetgenerator</a></b> (🥈21 · ⭐ 73) - 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 · ⭐ 75) - 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 · 🔀 39 · 📦 3 · 📋 130 - 4% open · ⏱️ 05.01.2025):
- [GitHub](https://github.com/deepmodeling/reacnetgenerator) (👨‍💻 18 · 🔀 39 · 📦 3 · 📋 130 - 4% open · ⏱️ 14.01.2025):

```
git clone https://github.com/deepmodeling/reacnetgenerator
```
- [PyPi](https://pypi.org/project/reacnetgenerator) (📥 3.6K / month):
- [PyPi](https://pypi.org/project/reacnetgenerator) (📥 9.1K / month):
```
pip install reacnetgenerator
```
- [Conda](https://anaconda.org/conda-forge/reacnetgenerator) (📥 480K · ⏱️ 06.01.2025):
- [Conda](https://anaconda.org/conda-forge/reacnetgenerator) (📥 490K · ⏱️ 06.01.2025):
```
conda install -c conda-forge reacnetgenerator
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dargs">dargs</a></b> (🥈19 · ⭐ 5) - Argument processing for the deep modeling project. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/dargs) (👨‍💻 7 · 🔀 3 · 📦 130 · 📋 9 - 22% open · ⏱️ 27.11.2024):
- [GitHub](https://github.com/deepmodeling/dargs) (👨‍💻 7 · 🔀 3 · 📦 130 · 📋 9 - 22% open · ⏱️ 14.01.2025):

```
git clone https://github.com/deepmodeling/dargs
```
- [PyPi](https://pypi.org/project/dargs) (📥 49K / month):
- [PyPi](https://pypi.org/project/dargs) (📥 45K / month):
```
pip install dargs
```
Expand All @@ -170,7 +170,7 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dflow">dflow</a></b> (🥈18 · ⭐ 66) - Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows).. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/dflow) (👨‍💻 22 · 🔀 26 · 📋 36 - 38% open · ⏱️ 06.12.2024):
- [GitHub](https://github.com/deepmodeling/dflow) (👨‍💻 22 · 🔀 26 · 📋 36 - 38% open · ⏱️ 15.01.2025):

```
git clone https://github.com/deepmodeling/dflow
Expand All @@ -183,27 +183,27 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
```
conda install -c conda-forge dflow
```
- [Docker Hub](https://hub.docker.com/r/dptechnology/dflow) (📥 11K · ⏱️ 06.12.2024):
- [Docker Hub](https://hub.docker.com/r/dptechnology/dflow) (📥 11K · ⏱️ 15.01.2025):
```
docker pull dptechnology/dflow
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/deepflame-dev">DeepFlame</a></b> (🥈16 · ⭐ 140 · 📈) - A deep learning empowered open-source platform for reacting flow simulations. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/deepflame-dev">DeepFlame</a></b> (🥈16 · ⭐ 150) - A deep learning empowered open-source platform for reacting flow simulations. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/deepflame-dev) (👨‍💻 26 · 🔀 63 · 📋 49 - 40% open · ⏱️ 09.01.2025):
- [GitHub](https://github.com/deepmodeling/deepflame-dev) (👨‍💻 26 · 🔀 64 · 📋 49 - 40% open · ⏱️ 09.01.2025):

```
git clone https://github.com/deepmodeling/deepflame-dev
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpgen2">DPGEN2</a></b> (🥈16 · ⭐ 33 · 📉) - 2nd generation of the Deep Potential GENerator. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/dpgen2">DPGEN2</a></b> (🥈16 · ⭐ 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 · 🔀 26 · 📦 5 · 📋 34 - 32% open · ⏱️ 08.01.2025):

```
git clone https://github.com/deepmodeling/dpgen2
```
- [PyPi](https://pypi.org/project/dpgen2) (📥 260 / month):
- [PyPi](https://pypi.org/project/dpgen2) (📥 320 / month):
```
pip install dpgen2
```
Expand All @@ -212,14 +212,14 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
docker pull dptechnology/dpgen2
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/APEX">APEX</a></b> (🥈16 · ⭐ 26 · 📈) - 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> (🥈16 · ⭐ 26) - 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 · 🔀 18 · 📦 4 · 📋 9 - 11% open · ⏱️ 09.01.2025):

```
git clone https://github.com/deepmodeling/APEX
```
- [PyPi](https://pypi.org/project/apex-flow) (📥 1.3K / month):
- [PyPi](https://pypi.org/project/apex-flow) (📥 1.7K / month):
```
pip install apex-flow
```
Expand All @@ -231,7 +231,7 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
```
git clone https://github.com/deepmodeling/DeePTB
```
- [PyPi](https://pypi.org/project/dptb) (📥 280 / month):
- [PyPi](https://pypi.org/project/dptb) (📥 360 / month):
```
pip install dptb
```
Expand All @@ -243,19 +243,19 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
```
git clone https://github.com/deepmodeling/dpgui
```
- [PyPi](https://pypi.org/project/dpgui) (📥 20K / month):
- [PyPi](https://pypi.org/project/dpgui) (📥 19K / month):
```
pip install dpgui
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/jax-fem">JAX-FEM</a></b> (🥈14 · ⭐ 320) - 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/jax-fem">JAX-FEM</a></b> (🥈14 · ⭐ 330) - 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) (👨‍💻 9 · 🔀 47 · 📦 3 · 📋 41 - 60% open · ⏱️ 13.12.2024):
- [GitHub](https://github.com/deepmodeling/jax-fem) (👨‍💻 9 · 🔀 47 · 📦 3 · 📋 42 - 61% open · ⏱️ 13.12.2024):

```
git clone https://github.com/deepmodeling/jax-fem
```
- [PyPi](https://pypi.org/project/jax-fem) (📥 320 / month):
- [PyPi](https://pypi.org/project/jax-fem) (📥 440 / month):
```
pip install jax-fem
```
Expand All @@ -279,7 +279,7 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
```
git clone https://github.com/deepmodeling/rid-kit
```
- [PyPi](https://pypi.org/project/rid-kit) (📥 330 / month):
- [PyPi](https://pypi.org/project/rid-kit) (📥 630 / month):
```
pip install rid-kit
```
Expand All @@ -291,14 +291,14 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
```
git clone https://github.com/deepmodeling/deepmodeling_sphinx
```
- [PyPi](https://pypi.org/project/deepmodeling_sphinx) (📥 2.8K / month):
- [PyPi](https://pypi.org/project/deepmodeling_sphinx) (📥 3.2K / month):
```
pip install deepmodeling_sphinx
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/GPUMD">GPUMD</a></b> (🥉12 · ⭐ 4) - Graphics Processing Units Molecular Dynamics. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/GPUMD) (👨‍💻 42 · ⏱️ 07.01.2025):
- [GitHub](https://github.com/deepmodeling/GPUMD) (👨‍💻 42 · ⏱️ 12.01.2025):

```
git clone https://github.com/deepmodeling/GPUMD
Expand All @@ -311,63 +311,55 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
```
git clone https://github.com/deepmodeling/args
```
- [npm](https://www.npmjs.com/package/@deepmodeling/args) (📥 250 / month):
- [npm](https://www.npmjs.com/package/@deepmodeling/args) (📥 180 / month):
```
npm install @deepmodeling/args
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/dpti">dpti</a></b> (🥉10 · ⭐ 22 · 📈) - 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> (🥉10 · ⭐ 22) - 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) (👨‍💻 18 · 🔀 19 · 📦 2 · 📋 10 - 90% open · ⏱️ 30.12.2024):

```
git clone https://github.com/deepmodeling/dpti
```
- [PyPi](https://pypi.org/project/dpti) (📥 100 / month):
- [PyPi](https://pypi.org/project/dpti) (📥 150 / month):
```
pip install dpti
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/deepks-kit">DeePKS-kit</a></b> (🥉9 · ⭐ 100 · 💤) - a package for developing machine learning-based chemically accurate energy and density functional models. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/deepks-kit) (👨‍💻 7 · 🔀 37 · 📋 25 - 32% open · ⏱️ 13.04.2024):
- [GitHub](https://github.com/deepmodeling/deepks-kit) (👨‍💻 7 · 🔀 37 · 📋 26 - 34% open · ⏱️ 13.04.2024):

```
git clone https://github.com/deepmodeling/deepks-kit
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/blog">Blog</a></b> (🥉9 · ⭐ 1) - DeepModeling Blog. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/blog) (👨‍💻 9 · 🔀 8 · ⏱️ 08.01.2025):
- [GitHub](https://github.com/deepmodeling/blog) (👨‍💻 9 · 🔀 8 · ⏱️ 16.01.2025):

```
git clone https://github.com/deepmodeling/blog
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/AIS-Square">AIS-Square</a></b> (🥉8 · ⭐ 13) - <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 · ⏱️ 28.12.2024):
- [GitHub](https://github.com/deepmodeling/AIS-Square) (👨‍💻 8 · 🔀 8 · 📋 6 - 83% open · ⏱️ 16.01.2025):

```
git clone https://github.com/deepmodeling/AIS-Square
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/DeePDih">DeePDih</a></b> (🥉8 · ⭐ 5 · 💤) - Deep Potential driven molecular dihedral scan toolkit. <code><a href="http://bit.ly/34MBwT8">MIT</a></code></summary>

- [GitHub](https://github.com/deepmodeling/DeePDih) (🔀 3 · ⏱️ 19.04.2024):

```
git clone https://github.com/deepmodeling/DeePDih
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/fealpy">fealpy</a></b> (🥉8 · ⭐ 5 · 💤) - Finite Element Analysis Library in Python. <code>Unlicensed</code></summary>

- [GitHub](https://github.com/deepmodeling/fealpy) (👨‍💻 57 · 🔀 2 · ⏱️ 24.04.2024):

```
git clone https://github.com/deepmodeling/fealpy
```
- [PyPi](https://pypi.org/project/fealpy) (📥 560 / month):
- [PyPi](https://pypi.org/project/fealpy) (📥 730 / month):
```
pip install fealpy
```
Expand All @@ -379,12 +371,12 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
```
git clone https://github.com/deepmodeling/fpop
```
- [PyPi](https://pypi.org/project/fpop) (📥 730 / month):
- [PyPi](https://pypi.org/project/fpop) (📥 840 / month):
```
pip install fpop
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/Uni-Fold">Uni-Fold</a></b> (🥉7 · ⭐ 92 · 💤) - <code><a href="http://bit.ly/3nYMfla">Apache-2</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/Uni-Fold">Uni-Fold</a></b> (🥉7 · ⭐ 91 · 💤) - <code><a href="http://bit.ly/3nYMfla">Apache-2</a></code></summary>

- [GitHub](https://github.com/deepmodeling/Uni-Fold) (👨‍💻 3 · 🔀 18 · ⏱️ 18.08.2022):

Expand All @@ -396,6 +388,14 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
docker pull dptechnology/unifold
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/DeePDih">DeePDih</a></b> (🥉7 · ⭐ 5 · 💤) - Deep Potential driven molecular dihedral scan toolkit. <code><a href="http://bit.ly/34MBwT8">MIT</a></code></summary>

- [GitHub](https://github.com/deepmodeling/DeePDih) (🔀 3 · 📥 2 · ⏱️ 19.04.2024):

```
git clone https://github.com/deepmodeling/DeePDih
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/community">community</a></b> (🥉6 · ⭐ 85) - DeepModeling community content. <code>Unlicensed</code></summary>

- [GitHub](https://github.com/deepmodeling/community) (👨‍💻 17 · 🔀 21 · ⏱️ 26.09.2024):
Expand Down Expand Up @@ -428,7 +428,7 @@ This curated list contains 38 awesome open-source projects with a total of 3.7K
git clone https://github.com/deepmodeling/tutorials
```
</details>
<details><summary><b><a href="https://github.com/deepmodeling/docs">docs</a></b> (🥉5 · ⭐ 3 · 📉) - The home page of DeepModeling documentation. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
<details><summary><b><a href="https://github.com/deepmodeling/docs">docs</a></b> (🥉5 · ⭐ 3) - The home page of DeepModeling documentation. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>

- [GitHub](https://github.com/deepmodeling/docs) (👨‍💻 8 · 🔀 7 · ⏱️ 28.10.2024):

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