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Update best-of list for version 2025.02.27
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‎README.md

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@@ -44,22 +44,22 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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<a href="#contents"><img align="right" width="15" height="15" src="https://git.io/JtehR" alt="Back to top"></a>
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<details><summary><b><a href="https://github.com/deepmodeling/deepmd-kit">DeePMD-kit</a></b> (🥇28 · ⭐ 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>
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<details><summary><b><a href="https://github.com/deepmodeling/deepmd-kit">DeePMD-kit</a></b> (🥇28 · ⭐ 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>
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- [GitHub](https://github.com/deepmodeling/deepmd-kit) (👨‍💻 73 · 🔀 510 · 📥 48K · 📦 25 · 📋 870 - 9% open · ⏱️ 23.12.2024):
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- [GitHub](https://github.com/deepmodeling/deepmd-kit) (👨‍💻 73 · 🔀 510 · 📥 48K · 📦 26 · 📋 880 - 10% open · ⏱️ 23.12.2024):
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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) (📥 3.1K / month):
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- [PyPi](https://pypi.org/project/deepmd-kit) (📥 2.9K / 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) (📥 1.6M · ⏱️ 24.12.2024):
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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) (📥 31 / month):
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- [npm](https://www.npmjs.com/package/deepmd-kit) (📥 13 / month):
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```
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npm install deepmd-kit
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```
@@ -68,52 +68,52 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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docker pull deepmodeling/deepmd-kit
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/abacus-develop">ABACUS</a></b> (🥇25 · ⭐ 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>
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<details><summary><b><a href="https://github.com/deepmodeling/abacus-develop">ABACUS</a></b> (🥇25 · ⭐ 190) - 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) (👨‍💻 120 · 🔀 140 · 📋 2.1K - 4% open · ⏱️ 19.02.2025):
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- [GitHub](https://github.com/deepmodeling/abacus-develop) (👨‍💻 120 · 🔀 140 · 📋 2.2K - 4% open · ⏱️ 26.02.2025):
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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) (📥 340K · ⏱️ 27.12.2024):
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- [Conda](https://anaconda.org/conda-forge/abacus) (📥 350K · ⏱️ 27.02.2025):
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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/dpdata">dpdata</a></b> (🥇24 · ⭐ 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>
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<details><summary><b><a href="https://github.com/deepmodeling/dpgen">DP-GEN</a></b> (🥇24 · ⭐ 330 · 📈) - 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/dpdata) (👨‍💻 62 · 🔀 130 · 📦 140 · 📋 110 - 19% open · ⏱️ 14.02.2025):
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- [GitHub](https://github.com/deepmodeling/dpgen) (👨‍💻 69 · 🔀 170 · 📥 1.9K · 📦 8 · 📋 320 - 13% open · ⏱️ 21.02.2025):
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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) (📥 13K / month):
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git clone https://github.com/deepmodeling/dpgen
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```
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pip install dpdata
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- [PyPi](https://pypi.org/project/dpgen) (📥 770 / month):
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```
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- [Conda](https://anaconda.org/conda-forge/dpdata) (📥 91K · ⏱️ 14.02.2025):
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pip install dpgen
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```
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conda install -c conda-forge dpdata
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- [Conda](https://anaconda.org/conda-forge/dpgen) (📥 38K · ⏱️ 21.02.2025):
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```
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- [Docker Hub](https://hub.docker.com/r/dptechnology/dpdata) (📥 640 · ⏱️ 02.06.2023):
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```
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docker pull dptechnology/dpdata
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conda install -c conda-forge dpgen
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/dpgen">DP-GEN</a></b> (🥇23 · ⭐ 320) - 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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<details><summary><b><a href="https://github.com/deepmodeling/dpdata">dpdata</a></b> (🥇24 · ⭐ 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>
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- [GitHub](https://github.com/deepmodeling/dpgen) (👨‍💻 69 · 🔀 170 · 📥 1.9K · 📦 8 · 📋 320 - 13% open · ⏱️ 23.11.2024):
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- [GitHub](https://github.com/deepmodeling/dpdata) (👨‍💻 62 · 🔀 130 · 📦 140 · 📋 110 - 18% open · ⏱️ 14.02.2025):
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```
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git clone https://github.com/deepmodeling/dpgen
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git clone https://github.com/deepmodeling/dpdata
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```
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- [PyPi](https://pypi.org/project/dpgen) (📥 520 / month):
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- [PyPi](https://pypi.org/project/dpdata) (📥 15K / month):
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```
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pip install dpgen
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pip install dpdata
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```
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- [Conda](https://anaconda.org/conda-forge/dpgen) (📥 37K · ⏱️ 24.11.2024):
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- [Conda](https://anaconda.org/conda-forge/dpdata) (📥 91K · ⏱️ 14.02.2025):
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```
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conda install -c conda-forge dpgen
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conda install -c conda-forge dpdata
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```
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- [Docker Hub](https://hub.docker.com/r/dptechnology/dpdata) (📥 640 · ⏱️ 02.06.2023):
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```
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docker pull dptechnology/dpdata
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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> (🥈22 · ⭐ 48) - 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>
@@ -123,11 +123,11 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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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) (📥 1.7K / month):
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- [PyPi](https://pypi.org/project/dpdispatcher) (📥 2K / 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) (📥 22K · ⏱️ 31.01.2025):
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- [Conda](https://anaconda.org/conda-forge/dpdispatcher) (📥 23K · ⏱️ 31.01.2025):
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```
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conda install -c conda-forge dpdispatcher
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```
@@ -136,18 +136,18 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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docker pull dptechnology/dpdispatcher
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/reacnetgenerator">reacnetgenerator</a></b> (🥈21 · ⭐ 79) - 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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<details><summary><b><a href="https://github.com/deepmodeling/reacnetgenerator">reacnetgenerator</a></b> (🥈21 · ⭐ 81) - 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) (👨‍💻 18 · 🔀 39 · 📦 3 · 📋 130 - 5% open · ⏱️ 20.02.2025):
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- [GitHub](https://github.com/deepmodeling/reacnetgenerator) (👨‍💻 18 · 🔀 40 · 📦 3 · 📋 130 - 5% open · ⏱️ 20.02.2025):
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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) (📥 6.1K / month):
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- [PyPi](https://pypi.org/project/reacnetgenerator) (📥 5.6K / month):
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```
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pip install reacnetgenerator
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```
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- [Conda](https://anaconda.org/conda-forge/reacnetgenerator) (📥 540K · ⏱️ 06.01.2025):
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- [Conda](https://anaconda.org/conda-forge/reacnetgenerator) (📥 550K · ⏱️ 06.01.2025):
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```
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conda install -c conda-forge reacnetgenerator
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```
@@ -172,14 +172,14 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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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> (🥈18 · ⭐ 5 · 📉) - 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/dargs">dargs</a></b> (🥈17 · ⭐ 5 · 📉) - 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 · 📦 140 · 📋 9 - 22% open · ⏱️ 28.01.2025):
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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) (📥 21K / month):
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- [PyPi](https://pypi.org/project/dargs) (📥 28K / month):
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```
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pip install dargs
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```
@@ -196,14 +196,14 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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git clone https://github.com/deepmodeling/deepflame-dev
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```
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</details>
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<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>
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<details><summary><b><a href="https://github.com/deepmodeling/dpgen2">DPGEN2</a></b> (🥈15 · ⭐ 33 · 📉) - 2nd generation of the Deep Potential GENerator. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/dpgen2) (👨‍💻 14 · 🔀 26 · 📦 6 · 📋 34 - 32% open · ⏱️ 08.01.2025):
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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) (📥 220 / month):
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- [PyPi](https://pypi.org/project/dpgen2) (📥 200 / 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/APEX">APEX</a></b> (🥈15 · ⭐ 28 · 📉) - 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> (🥈15 · ⭐ 28) - 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 · 🔀 20 · 📦 4 · 📋 9 - 11% open · ⏱️ 19.02.2025):
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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) (📥 930 / month):
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- [PyPi](https://pypi.org/project/apex-flow) (📥 1.1K / month):
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```
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pip install apex-flow
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/dpgui">DP-GUI</a></b> (🥈15 · ⭐ 7 · 📉) - A web-based GUI for user inputs. <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/DeePTB">DeePTB</a></b> (🥈14 · ⭐ 64) - 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>
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- [GitHub](https://github.com/deepmodeling/dpgui) (👨‍💻 4 · 🔀 5 · 📦 12 · ⏱️ 30.12.2024):
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- [GitHub](https://github.com/deepmodeling/DeePTB) (👨‍💻 10 · 🔀 17 · 📦 2 · 📋 40 - 27% open · ⏱️ 01.01.2025):
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```
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git clone https://github.com/deepmodeling/dpgui
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git clone https://github.com/deepmodeling/DeePTB
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```
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- [PyPi](https://pypi.org/project/dpgui) (📥 11K / month):
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- [PyPi](https://pypi.org/project/dptb) (📥 230 / month):
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```
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pip install dpgui
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pip install dptb
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/DeePTB">DeePTB</a></b> (🥈14 · ⭐ 63) - 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>
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<details><summary><b><a href="https://github.com/deepmodeling/dpgui">DP-GUI</a></b> (🥈14 · ⭐ 7 · 📉) - A web-based GUI for user inputs. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/DeePTB) (👨‍💻 10 · 🔀 17 · 📦 2 · 📋 38 - 23% open · ⏱️ 01.01.2025):
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- [GitHub](https://github.com/deepmodeling/dpgui) (👨‍💻 4 · 🔀 5 · 📦 12 · ⏱️ 30.12.2024):
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```
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git clone https://github.com/deepmodeling/DeePTB
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git clone https://github.com/deepmodeling/dpgui
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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/dpgui) (📥 13K / month):
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```
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pip install dptb
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pip install dpgui
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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> (🥈13 · ⭐ 340) - Differentiable Finite Element Method with JAX. <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>
@@ -255,14 +255,14 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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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) (📥 390 / month):
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- [PyPi](https://pypi.org/project/jax-fem) (📥 320 / month):
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```
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pip install jax-fem
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/DMFF">DMFF</a></b> (🥈13 · ⭐ 170 · 💤) - 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) (👨‍💻 14 · 🔀 45 · 📋 27 - 40% open · ⏱️ 12.01.2024):
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- [GitHub](https://github.com/deepmodeling/DMFF) (👨‍💻 14 · 🔀 46 · 📋 27 - 40% open · ⏱️ 12.01.2024):
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```
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git clone https://github.com/deepmodeling/DMFF
@@ -279,7 +279,7 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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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) (📥 360 / month):
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- [PyPi](https://pypi.org/project/rid-kit) (📥 420 / month):
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```
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pip install rid-kit
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```
@@ -299,39 +299,39 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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```
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git clone https://github.com/deepmodeling/deepmodeling_sphinx
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```
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- [PyPi](https://pypi.org/project/deepmodeling_sphinx) (📥 980 / month):
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- [PyPi](https://pypi.org/project/deepmodeling_sphinx) (📥 1K / month):
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```
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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/args">args</a></b> (🥉11 · ⭐ 2) - DeepModeling dargs arguments generation. <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/args">args</a></b> (🥉10 · ⭐ 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 · ⏱️ 30.12.2024):
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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) (📥 150 / month):
314+
- [npm](https://www.npmjs.com/package/@deepmodeling/args) (📥 140 / 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/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>
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- [GitHub](https://github.com/deepmodeling/deepks-kit) (👨‍💻 7 · 🔀 36 · 📋 26 - 34% open · ⏱️ 13.04.2024):
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- [GitHub](https://github.com/deepmodeling/deepks-kit) (👨‍💻 7 · 🔀 37 · 📋 26 - 34% open · ⏱️ 13.04.2024):
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```
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git clone https://github.com/deepmodeling/deepks-kit
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/dpti">dpti</a></b> (🥉9 · ⭐ 23) - A Python Package to Automate Thermodynamic Integration Calculations for Free Energy. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
327+
<details><summary><b><a href="https://github.com/deepmodeling/dpti">dpti</a></b> (🥉9 · ⭐ 24) - A Python Package to Automate Thermodynamic Integration Calculations for Free Energy. <code><a href="http://bit.ly/37RvQcA">LGPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/dpti) (👨‍💻 18 · 🔀 19 · 📦 2 · 📋 10 - 90% open · ⏱️ 30.12.2024):
329+
- [GitHub](https://github.com/deepmodeling/dpti) (👨‍💻 17 · 🔀 19 · 📦 2 · 📋 10 - 90% open · ⏱️ 30.12.2024):
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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) (📥 98 / month):
334+
- [PyPi](https://pypi.org/project/dpti) (📥 120 / month):
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```
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pip install dpti
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```
@@ -343,7 +343,7 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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```
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git clone https://github.com/deepmodeling/fpop
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```
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- [PyPi](https://pypi.org/project/fpop) (📥 260 / month):
346+
- [PyPi](https://pypi.org/project/fpop) (📥 220 / month):
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```
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pip install fpop
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```
@@ -358,7 +358,7 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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</details>
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<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>
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- [GitHub](https://github.com/deepmodeling/AIS-Square) (👨‍💻 8 · 🔀 8 · 📋 6 - 83% open · ⏱️ 17.02.2025):
361+
- [GitHub](https://github.com/deepmodeling/AIS-Square) (👨‍💻 8 · 🔀 8 · 📋 6 - 83% open · ⏱️ 27.02.2025):
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```
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git clone https://github.com/deepmodeling/AIS-Square
@@ -460,7 +460,7 @@ This curated list contains 38 awesome open-source projects with a total of 3.8K
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git clone https://github.com/deepmodeling/tutorials-cn
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```
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</details>
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<details><summary><b><a href="https://github.com/deepmodeling/LibRI">LibRI</a></b> (🥉2 · ⭐ 6 · 📈) - <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>
463+
<details><summary><b><a href="https://github.com/deepmodeling/LibRI">LibRI</a></b> (🥉2 · ⭐ 6) - <code><a href="http://bit.ly/2M0xdwT">GPL-3.0</a></code></summary>
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- [GitHub](https://github.com/deepmodeling/LibRI) (👨‍💻 3 · 🔀 1 · 📋 3 - 66% open · ⏱️ 10.01.2025):
466466

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