Python库：描述对称性并实现其在物理学中的应用
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Updated
Apr 16, 2026 - Python
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spglib
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Diff two crystal structures, surface every change (displacement, bonds, coordination, cell, symmetry), and read an LLM narrative explaining whether the DFT relaxation looks reasonable. CIF / POSCAR / extxyz.
dft vasp relaxation crystal-structure materials-science materials-informatics quantum-espresso ase 3dmol structure-comparison pymatgen spglib computational-materials-science llm structure-diff
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Updated
May 20, 2026 - Python
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