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Update best-of list for version 2025.12.18
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‎README.md‎

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@@ -46,20 +46,20 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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<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>
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- [GitHub](https://github.com/deepmodeling/deepmd-kit) (👨‍💻 84 · 🔀 560 · 📥 64K · 📦 41 · 📋 940 - 9% open · ⏱️ 09.12.2025):
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- [GitHub](https://github.com/deepmodeling/deepmd-kit) (👨‍💻 84 · 🔀 560 · 📥 65K · 📦 41 · 📋 950 - 9% open · ⏱️ 16.12.2025):
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```
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git clone https://github.com/deepmodeling/deepmd-kit
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```
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- [PyPi](https://pypi.org/project/deepmd-kit) (📥 8.3K / month):
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- [PyPi](https://pypi.org/project/deepmd-kit) (📥 8.6K / month):
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```
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pip install deepmd-kit
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```
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- [Conda](https://anaconda.org/conda-forge/deepmd-kit) (📥 2.4M · ⏱️ 05.11.2025):
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- [Conda](https://anaconda.org/conda-forge/deepmd-kit) (📥 2.4M · ⏱️ 15.12.2025):
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```
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conda install -c conda-forge deepmd-kit
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```
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- [npm](https://www.npmjs.com/package/deepmd-kit) (📥 5 / month):
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- [npm](https://www.npmjs.com/package/deepmd-kit) (📥 4 / month):
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```
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npm install deepmd-kit
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```
@@ -70,12 +70,12 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/dpgen">DP-GEN</a></b> (🥇24 · ⭐ 370) - 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>
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- [GitHub](https://github.com/deepmodeling/dpgen) (👨‍💻 73 · 🔀 180 · 📥 2K · 📦 8 · 📋 330 - 10% open · ⏱️ 10.12.2025):
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- [GitHub](https://github.com/deepmodeling/dpgen) (👨‍💻 73 · 🔀 180 · 📥 2K · 📦 8 · 📋 330 - 10% open · ⏱️ 16.12.2025):
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```
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git clone https://github.com/deepmodeling/dpgen
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```
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- [PyPi](https://pypi.org/project/dpgen) (📥 2.7K / month):
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- [PyPi](https://pypi.org/project/dpgen) (📥 1.5K / month):
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```
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pip install dpgen
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```
@@ -86,16 +86,16 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/dpdata">dpdata</a></b> (🥇24 · ⭐ 240) - 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>
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- [GitHub](https://github.com/deepmodeling/dpdata) (👨‍💻 67 · 🔀 140 · 📦 150 · 📋 130 - 20% open · ⏱️ 10.12.2025):
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- [GitHub](https://github.com/deepmodeling/dpdata) (👨‍💻 67 · 🔀 140 · 📦 150 · 📋 130 - 20% open · ⏱️ 16.12.2025):
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```
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git clone https://github.com/deepmodeling/dpdata
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```
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- [PyPi](https://pypi.org/project/dpdata) (📥 35K / month):
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- [PyPi](https://pypi.org/project/dpdata) (📥 29K / month):
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```
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pip install dpdata
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```
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- [Conda](https://anaconda.org/conda-forge/dpdata) (📥 110K · ⏱️ 21.10.2025):
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- [Conda](https://anaconda.org/conda-forge/dpdata) (📥 120K · ⏱️ 21.10.2025):
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```
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conda install -c conda-forge dpdata
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```
@@ -106,28 +106,28 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/abacus-develop">ABACUS</a></b> (🥇24 · ⭐ 230) - 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>
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- [GitHub](https://github.com/deepmodeling/abacus-develop) (👨‍💻 140 · 🔀 150 · 📋 2.4K - 7% open · ⏱️ 11.12.2025):
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- [GitHub](https://github.com/deepmodeling/abacus-develop) (👨‍💻 140 · 🔀 150 · 📋 2.4K - 7% open · ⏱️ 15.12.2025):
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```
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git clone https://github.com/deepmodeling/abacus-develop
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```
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- [Conda](https://anaconda.org/conda-forge/abacus) (📥 540K · ⏱️ 11.12.2025):
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- [Conda](https://anaconda.org/conda-forge/abacus) (📥 550K · ⏱️ 15.12.2025):
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```
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conda install -c conda-forge abacus
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```
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</details>
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<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>
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<details><summary><b><a href="https://github.com/deepmodeling/dpdispatcher">dpdispatcher</a></b> (🥈23 · ⭐ 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>
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- [GitHub](https://github.com/deepmodeling/dpdispatcher) (👨‍💻 48 · 🔀 56 · 📦 69 · 📋 95 - 18% open · ⏱️ 24.11.2025):
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- [GitHub](https://github.com/deepmodeling/dpdispatcher) (👨‍💻 48 · 🔀 56 · 📦 69 · 📋 95 - 18% open · ⏱️ 17.12.2025):
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```
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git clone https://github.com/deepmodeling/dpdispatcher
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```
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- [PyPi](https://pypi.org/project/dpdispatcher) (📥 12K / month):
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- [PyPi](https://pypi.org/project/dpdispatcher) (📥 5.5K / month):
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```
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pip install dpdispatcher
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```
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- [Conda](https://anaconda.org/conda-forge/dpdispatcher) (📥 36K · ⏱️ 11.11.2025):
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- [Conda](https://anaconda.org/conda-forge/dpdispatcher) (📥 37K · ⏱️ 11.11.2025):
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```
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conda install -c conda-forge dpdispatcher
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```
@@ -138,12 +138,12 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/reacnetgenerator">reacnetgenerator</a></b> (🥈18 · ⭐ 95) - an automatic reaction network generator for reactive molecular dynamics simulation. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/reacnetgenerator) (👨‍💻 19 · 🔀 41 · 📦 3 · 📋 130 - 5% open · ⏱️ 02.10.2025):
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- [GitHub](https://github.com/deepmodeling/reacnetgenerator) (👨‍💻 19 · 🔀 42 · 📦 3 · 📋 130 - 5% open · ⏱️ 02.10.2025):
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```
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git clone https://github.com/deepmodeling/reacnetgenerator
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```
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- [PyPi](https://pypi.org/project/reacnetgenerator) (📥 1.2K / month):
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- [PyPi](https://pypi.org/project/reacnetgenerator) (📥 1.1K / month):
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```
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pip install reacnetgenerator
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```
@@ -152,7 +152,7 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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conda install -c conda-forge reacnetgenerator
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/dflow">dflow</a></b> (🥈18 · ⭐ 76 · 📉) - 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>
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<details><summary><b><a href="https://github.com/deepmodeling/dflow">dflow</a></b> (🥈18 · ⭐ 76) - 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>
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- [GitHub](https://github.com/deepmodeling/dflow) (👨‍💻 23 · 🔀 29 · 📋 36 - 36% open · ⏱️ 23.09.2025):
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@@ -172,35 +172,19 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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docker pull dptechnology/dflow
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/dargs">dargs</a></b> (🥈17 · ⭐ 6) - Argument processing for the deep modeling project. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
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<details><summary><b><a href="https://github.com/deepmodeling/jax-fem">JAX-FEM</a></b> (🥈16 · ⭐ 550) - Differentiable Finite Element Method with JAX. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/dargs) (👨‍💻 7 · 🔀 3 · 📦 150 · 📋 9 - 22% open · ⏱️ 18.08.2025):
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```
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git clone https://github.com/deepmodeling/dargs
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```
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- [PyPi](https://pypi.org/project/dargs) (📥 48K / month):
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```
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pip install dargs
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```
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- [Conda](https://anaconda.org/conda-forge/dargs) (📥 56K · ⏱️ 22.04.2025):
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```
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conda install -c conda-forge dargs
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/jax-fem">JAX-FEM</a></b> (🥈16 · ⭐ 540) - Differentiable Finite Element Method with JAX. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/jax-fem) (👨‍💻 17 · 🔀 89 · 📦 3 · 📋 68 - 33% open · ⏱️ 13.11.2025):
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- [GitHub](https://github.com/deepmodeling/jax-fem) (👨‍💻 17 · 🔀 90 · 📦 3 · 📋 68 - 33% open · ⏱️ 13.11.2025):
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```
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git clone https://github.com/deepmodeling/jax-fem
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```
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- [PyPi](https://pypi.org/project/jax-fem) (📥 790 / month):
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- [PyPi](https://pypi.org/project/jax-fem) (📥 810 / month):
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```
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pip install jax-fem
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/deepflame-dev">DeepFlame</a></b> (🥈16 · ⭐ 200 · 📉) - A deep learning empowered open-source platform for reacting flow simulations. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>
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<details><summary><b><a href="https://github.com/deepmodeling/deepflame-dev">DeepFlame</a></b> (🥈16 · ⭐ 200) - A deep learning empowered open-source platform for reacting flow simulations. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/deepflame-dev) (👨‍💻 29 · 🔀 72 · 📋 60 - 43% open · ⏱️ 23.07.2025):
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@@ -210,12 +194,12 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/DeePTB">DeePTB</a></b> (🥈16 · ⭐ 92) - 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>
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- [GitHub](https://github.com/deepmodeling/DeePTB) (👨‍💻 12 · 🔀 24 · 📦 4 · 📋 57 - 36% open · ⏱️ 30.11.2025):
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- [GitHub](https://github.com/deepmodeling/DeePTB) (👨‍💻 14 · 🔀 24 · 📦 4 · 📋 57 - 31% open · ⏱️ 18.12.2025):
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```
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```
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- [PyPi](https://pypi.org/project/dptb) (📥 190 / month):
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- [PyPi](https://pypi.org/project/dptb) (📥 180 / month):
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```
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pip install dptb
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```
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git clone https://github.com/deepmodeling/dpgen2
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```
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- [PyPi](https://pypi.org/project/dpgen2) (📥 140 / month):
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- [PyPi](https://pypi.org/project/dpgen2) (📥 130 / month):
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```
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pip install dpgen2
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```
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docker pull dptechnology/dpgen2
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/dargs">dargs</a></b> (🥈16 · ⭐ 6 · 📉) - Argument processing for the deep modeling project. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/dargs) (👨‍💻 7 · 🔀 3 · 📦 150 · 📋 9 - 22% open · ⏱️ 17.12.2025):
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```
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git clone https://github.com/deepmodeling/dargs
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```
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- [PyPi](https://pypi.org/project/dargs) (📥 37K / month):
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```
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pip install dargs
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```
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- [Conda](https://anaconda.org/conda-forge/dargs) (📥 57K · ⏱️ 22.04.2025):
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```
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conda install -c conda-forge dargs
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/DMFF">DMFF</a></b> (🥈14 · ⭐ 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>
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- [GitHub](https://github.com/deepmodeling/DMFF) (👨‍💻 17 · 🔀 47 · 📋 28 - 28% open · ⏱️ 06.08.2025):
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```
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git clone https://github.com/deepmodeling/DMFF
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```
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- [Conda](https://anaconda.org/conda-forge/dmff) (📥 2.7K · ⏱️ 22.04.2025):
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- [Conda](https://anaconda.org/conda-forge/dmff) (📥 2.8K · ⏱️ 22.04.2025):
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```
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conda install -c conda-forge dmff
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```
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</details>
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<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>
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<details><summary><b><a href="https://github.com/deepmodeling/APEX">APEX</a></b> (🥈14 · ⭐ 41 · 💤) - APEX: Alloy Properties EXplorer using simulations. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/APEX) (👨‍💻 7 · 🔀 22 · 📦 4 · 📋 10 - 10% open · ⏱️ 10.04.2025):
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- [GitHub](https://github.com/deepmodeling/APEX) (👨‍💻 7 · 🔀 23 · 📦 4 · 📋 10 - 10% open · ⏱️ 10.04.2025):
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```
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git clone https://github.com/deepmodeling/APEX
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```
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- [PyPi](https://pypi.org/project/apex-flow) (📥 280 / month):
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- [PyPi](https://pypi.org/project/apex-flow) (📥 260 / month):
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```
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pip install apex-flow
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```
@@ -267,7 +267,7 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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```
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git clone https://github.com/deepmodeling/dpgui
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```
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- [PyPi](https://pypi.org/project/dpgui) (📥 18K / month):
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- [PyPi](https://pypi.org/project/dpgui) (📥 20K / month):
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```
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pip install dpgui
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```
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```
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git clone https://github.com/deepmodeling/rid-kit
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```
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- [PyPi](https://pypi.org/project/rid-kit) (📥 45 / month):
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- [PyPi](https://pypi.org/project/rid-kit) (📥 58 / month):
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```
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pip install rid-kit
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/GPUMD">GPUMD</a></b> (🥉12 · ⭐ 9 · 📈) - Graphics Processing Units Molecular Dynamics. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/GPUMD) (👨‍💻 55 · ⏱️ 12.12.2025):
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```
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git clone https://github.com/deepmodeling/GPUMD
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/deepmodeling_sphinx">deepmodeling_sphinx</a></b> (🥉12 · ⭐ 3) - Sphinx extension for DeepModeling projects. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/deepmodeling_sphinx) (👨‍💻 8 · 🔀 6 · ⏱️ 12.11.2025):
@@ -296,22 +304,14 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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pip install deepmodeling_sphinx
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/GPUMD">GPUMD</a></b> (🥉11 · ⭐ 9) - Graphics Processing Units Molecular Dynamics. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/GPUMD) (👨‍💻 53 · ⏱️ 07.10.2025):
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```
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git clone https://github.com/deepmodeling/GPUMD
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/fealpy">fealpy</a></b> (🥉11 · ⭐ 6 · 💤) - Finite Element Analysis Library in Python. <code>Unlicensed</code></summary>
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- [GitHub](https://github.com/deepmodeling/fealpy) (👨‍💻 69 · 🔀 2 · ⏱️ 28.04.2025):
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```
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git clone https://github.com/deepmodeling/fealpy
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```
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- [PyPi](https://pypi.org/project/fealpy) (📥 2.7K / month):
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- [PyPi](https://pypi.org/project/fealpy) (📥 1.2K / month):
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```
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pip install fealpy
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```
@@ -323,23 +323,11 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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```
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git clone https://github.com/deepmodeling/dpti
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```
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- [PyPi](https://pypi.org/project/dpti) (📥 39 / month):
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- [PyPi](https://pypi.org/project/dpti) (📥 43 / month):
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```
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pip install dpti
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```
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</details>
331-
<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>
332-
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- [GitHub](https://github.com/deepmodeling/fpop) (👨‍💻 4 · 🔀 12 · 📦 15 · ⏱️ 01.07.2024):
334-
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```
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git clone https://github.com/deepmodeling/fpop
337-
```
338-
- [PyPi](https://pypi.org/project/fpop) (📥 1.5K / month):
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```
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pip install fpop
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```
342-
</details>
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<details><summary><b><a href="https://github.com/deepmodeling/deepks-kit">DeePKS-kit</a></b> (🥉9 · ⭐ 120 · 💤) - 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>
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- [GitHub](https://github.com/deepmodeling/deepks-kit) (👨‍💻 7 · 🔀 37 · 📋 31 - 45% open · ⏱️ 28.04.2025):
@@ -356,24 +344,24 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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git clone https://github.com/deepmodeling/AIS-Square
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/blog">Blog</a></b> (🥉9 · ⭐ 3 · 📈) - DeepModeling Blog. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
347+
<details><summary><b><a href="https://github.com/deepmodeling/blog">Blog</a></b> (🥉9 · ⭐ 3) - DeepModeling Blog. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/blog) (👨‍💻 11 · 🔀 9 · ⏱️ 11.12.2025):
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```
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git clone https://github.com/deepmodeling/blog
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/args">args</a></b> (🥉9 · ⭐ 2) - DeepModeling dargs arguments generation. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
355+
<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>
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- [GitHub](https://github.com/deepmodeling/args) (👨‍💻 3 · 🔀 2 · 📦 5 · ⏱️ 12.08.2025):
357+
- [GitHub](https://github.com/deepmodeling/fpop) (👨‍💻 4 · 🔀 12 · 📦 15 · ⏱️ 01.07.2024):
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```
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git clone https://github.com/deepmodeling/args
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git clone https://github.com/deepmodeling/fpop
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```
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- [npm](https://www.npmjs.com/package/@deepmodeling/args) (📥 52 / month):
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- [PyPi](https://pypi.org/project/fpop) (📥 840 / month):
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```
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npm install @deepmodeling/args
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pip install fpop
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/community">community</a></b> (🥉8 · ⭐ 89) - DeepModeling community content. <code>Unlicensed</code></summary>
@@ -384,6 +372,18 @@ This curated list contains 38 awesome open-source projects with a total of 4.6K
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git clone https://github.com/deepmodeling/community
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```
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</details>
375+
<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>
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- [GitHub](https://github.com/deepmodeling/args) (👨‍💻 3 · 🔀 2 · 📦 5 · ⏱️ 15.12.2025):
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```
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git clone https://github.com/deepmodeling/args
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```
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- [npm](https://www.npmjs.com/package/@deepmodeling/args) (📥 49 / month):
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```
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npm install @deepmodeling/args
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```
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</details>
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<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>
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- [GitHub](https://github.com/deepmodeling/Uni-Fold) (👨‍💻 3 · 🔀 19 · ⏱️ 18.08.2022):

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