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@@ -15,9 +15,11 @@
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SDEGen: Learning to Evolve Molecular Conformations from Thermodynamic Noise for Conformation Generation https://pubs.rsc.org/en/content/articlelanding/2023/sc/d2sc04429c 采用随机微分方程模拟分子构象，联合概率深度学习的DDIM模型，提高效率和精度。可以用该模型和科音的molclus模型，还有XTB模型对比。我这边主要是要用来计算核磁化学位移的。https://github.com/HaotianZhangAI4Science/SDEGen 该文章提供源代码，可以后面试着用用。
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- XTBDFT: Automated workflow for conformer searching of minima and transition states powered by extended tight binding and density functional theory https://github.com/sibo/xtbdft
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- CREST https://github.com/grimme-lab/crest
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- molclus http://www.keinsci.com/research/molclus.html
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+- ABCluster http://zhjun-sci.com/software-abcluster-download.php 搜索原子与分子团簇的构象，可以用于环状分子，还有结合Xtb等力场。
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### 自动化计算核磁共振化学位移
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