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1. molorbdraw molorbdraw Public

   A tool for visualizing molecular orbitals from cube files

   Python 28 9

2. cp2k/cp2k cp2k/cp2k Public

   Quantum chemistry and solid state physics software package

   Fortran 919 406

3. llm-proxy llm-proxy Public

   一个key实现api接口加密转发

   Python

4. dpdata-xyz dpdata-xyz Public

   转换DPData格式与XYZ格式的VS Code扩展，将NPY文件转换为XYZ/ExtXYZ分子格式

5. pubchem-mcp-server pubchem-mcp-server Public

   Enables large language models to correctly query molecular databases and generate structure files

   Python 2 1