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Merge pull request #7 from QuantumMisaka/master
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Update Notebook for ATST-Tools
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Chentao168 authored Feb 22, 2024
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Expand Up @@ -86,7 +86,7 @@ ABACUS 网站访问:
11. [ABACUS+DeepH 建立碳材料的哈密顿量模型](https://nb.bohrium.dp.tech/detail/6242632169)<a href="https://nb.bohrium.dp.tech/detail/6242632169" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a>
12. [ABACUS+ASE接口使用技巧](https://bbs.abacus-dft.com/forum.php?mod=viewthread&tid=4&extra=page%3D1)
13. ABACUS+ASE 做过渡态计算
1. [ATST-Tools](https://github.com/QuantumMisaka/ATST-Tools) ASE-ABACUS过渡态计算工作流套件与算例,支持NEB,Dimer,AutoNEB等过渡态方法
1. [ATST-Tools: ASE-ABACUS过渡态计算工作流套件与算例](https://github.com/QuantumMisaka/ATST-Tools)<a href="https://nb.bohrium.dp.tech/detail/39369325971" target="_blank"><img src="https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg" /></a> 支持NEB,Dimer,AutoNEB等过渡态方法
2. [<mark style="color:red;">ABACUS-ASE做NEB计算</mark>](https://dptechnology.feishu.cn/wiki/wikcnzar41sN8ZtGLtm3PLnarSc) <mark style="color:red;"></mark> (简单算例)
14. ABACUS+ASE 遗传算法 (暂缺,待更新)

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