+ Jiaqiang Yang +
+ Feifeng Wu +
+ Zhaojie Wang +
+ Yuxiao Lan +
+ Haojie Li +
+ Rongxin Chen +
+ Zhang Liu +
+ Zhihong Zhang +
+ Ziqi Xian +
The code is developed by Professor Bin Shan's team at HUST. It is originally designed to provide an efficient, stable and reliable tool for high throughput modelling, computational and other steps in catalytic reaction processes.The software mainly includes functional modules such as surface structure analysis and information extraction, catalytic surface and various adsorption model construction, automatic construction of primitive reaction processes, automatic extraction of computational data and automatic extraction.
+### 🧰 Built With + +Main Python libraries and frameworks: + +| [Python](https://www.python.org/) |  | +| [ASE](https://wiki.fysik.dtu.dk/ase/) |  | +| [NumPy](https://numpy.org/) |  | +| [NetworkX](https://networkx.org/) |  | +| [SciPy](https://scipy.org/) |  | +| [Spglib](https://spglib.github.io/spglib/) |  | +| [ruamel.yaml](https://yaml.readthedocs.io/en/latest/) |  | +| [RDKit](https://www.rdkit.org/) |  | +| [Typer](https://typer.tiangolo.com/) |  | +| [Scikit-learn](https://scikit-learn.org/) |  | +[⬆️ Back to top](#htmacat-kit) ## 🚀 2. Installation Guide @@ -76,3 +93,4 @@ Please Visit [HTMACat-kit’s documentation](https://materialssimulation.github. - [Materials Design and Nano-Manufacturing Center@HUST](http://www.materialssimulation.com/) - [HTMACat-kit's Pypi homepage](https://pypi.org/project/HTMACat/) - [HTMACat-kit’s Documentation](https://stanfordbshan.github.io/HTMACat-kit/) +⬆️ Back to top \ No newline at end of file From 97ea884fb5e5d7b8dd9dc885a979109a7a7fa271 Mon Sep 17 00:00:00 2001 From: zqxian <2821838490@qq.com> Date: Tue, 11 Nov 2025 11:42:04 +0800 Subject: [PATCH 2/5] readme2 --- README.md | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index 18b5b37..42d54f3 100644 --- a/README.md +++ b/README.md @@ -23,16 +23,16 @@ Main Python libraries and frameworks: -| [Python](https://www.python.org/) |  | -| [ASE](https://wiki.fysik.dtu.dk/ase/) |  | -| [NumPy](https://numpy.org/) |  | -| [NetworkX](https://networkx.org/) |  | -| [SciPy](https://scipy.org/) |  | -| [Spglib](https://spglib.github.io/spglib/) |  | -| [ruamel.yaml](https://yaml.readthedocs.io/en/latest/) |  | -| [RDKit](https://www.rdkit.org/) |  | -| [Typer](https://typer.tiangolo.com/) |  | -| [Scikit-learn](https://scikit-learn.org/) |  | +[](https://www.python.org/) +[](https://wiki.fysik.dtu.dk/ase/) +[](https://numpy.org/) +[](https://networkx.org/) +[](https://www.scipy.org/) +[](https://spglib.github.io/spglib/) +[](https://yaml.readthedocs.io/en/latest/) +[](https://www.rdkit.org/) +[](https://typer.tiangolo.com/) +[](https://scikit-learn.org/) [⬆️ Back to top](#htmacat-kit) From 337f438e75a3aeb02ff641b56ba68f924777b2ba Mon Sep 17 00:00:00 2001 From: zqxian <2821838490@qq.com> Date: Tue, 11 Nov 2025 11:49:25 +0800 Subject: [PATCH 3/5] read3 --- README.md | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index 42d54f3..b661a8e 100644 --- a/README.md +++ b/README.md @@ -23,16 +23,16 @@ Main Python libraries and frameworks: -[](https://www.python.org/) -[](https://wiki.fysik.dtu.dk/ase/) -[](https://numpy.org/) -[](https://networkx.org/) -[](https://www.scipy.org/) -[](https://spglib.github.io/spglib/) -[](https://yaml.readthedocs.io/en/latest/) -[](https://www.rdkit.org/) -[](https://typer.tiangolo.com/) -[](https://scikit-learn.org/) +[](https://www.python.org/) +[](https://wiki.fysik.dtu.dk/ase/) +[](https://numpy.org/) +[](https://networkx.org/) +[](https://scipy.org/) +[](https://spglib.github.io/spglib/) +[](https://pypi.org/project/ruamel.yaml/) +[](https://www.rdkit.org/) +[](https://typer.tiangolo.com/) +[](https://scikit-learn.org/) [⬆️ Back to top](#htmacat-kit) From d892043a6c8a9b1f51496b0424741a159f461f2b Mon Sep 17 00:00:00 2001 From: zqxian <2821838490@qq.com> Date: Tue, 11 Nov 2025 12:07:25 +0800 Subject: [PATCH 4/5] read4 --- README.md | 61 +++++++++++++++++++++++++++++++++++++++++++++---------- 1 file changed, 50 insertions(+), 11 deletions(-) diff --git a/README.md b/README.md index b661a8e..3b564d7 100644 --- a/README.md +++ b/README.md @@ -69,24 +69,63 @@ pip install -U git+https://github.com/materialssimulation/HTMACat-kit.git@master # or dev branch pip install -U git+hhttps://github.com/materialssimulation/HTMACat-kit.git@dev ``` - +[⬆️ Back to top](#htmacat-kit) ## ⚡ 3. Getting started Please Visit [HTMACat-kit’s documentation](https://materialssimulation.github.io/HTMACat-kit/) for more information. - +[⬆️ Back to top](#htmacat-kit) ## ❤️ Contributing Authors -- [Jiaqiang Yang](jqyang_hust@hust.edu.cn) -- [Feifeng Wu](wufeifeng_hust@163.com) -- [Zhaojie Wang](yczgwangzhaojie@163.com) -- [Yuxiao Lan](husterlanxxt@163.com) -- [Haojie Li](1197946404@qq.com) -- [Rongxin Chen](rongxinchen@hust.edu.cn) -- [Zhang Liu](zhangliu@hust.edu.cn) -- [Zhihong Zhang](zhihongzh_chem@126.com) -- [Ziqi Xian](2821838490@qq.com) +|
+ + Jiaqiang Yang + |
+
+ + Feifeng Wu + |
+
+ + Zhaojie Wang + |
+
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+ + Yuxiao Lan + |
+
+ + Haojie Li + |
+
+ + Rongxin Chen + |
+
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+ + Zhang Liu + |
+
+ + Zhihong Zhang + |
+
+ + Ziqi Xian + |
+
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