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selective-dynamics

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moyulyy / fixatom

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🔬 FixAtoms Studio — 本地离线原子结构固定工具。基于 PySide6 (Qt 6) + ASE + 3Dmol.js，支持 CIF / POSCAR / XSD 读取，可视化固定原子并导出 VASP Selective dynamics POSCAR；内置 118 元素周期表、六个晶胞标准视图、正交/透视投影与深度雾化。

python vasp density-functional-theory crystallography computational-chemistry cif poscar materials-science ase 3dmol qt6 pyside6 structure-visualization selective-dynamics
  • Updated Sep 21, 2026
  • Python

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