Python库：描述对称性并实现其在物理学中的应用
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Apr 16, 2026 - Python
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spglib
Here are 6 public repositories matching this topic...
Validated Jupyter notebook that computes the theoretical (crystallographic) density of every phase in a folder of CIF files and exports the results to CSV.
python jupyter-notebook crystallography computational-chemistry cif crystal-structure materials-science x-ray-diffraction pymatgen spglib rietveld gsas-ii theoretical-density
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Sep 3, 2026 - Python
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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May 20, 2026 - Python
Magnetic space group, spin group, and symmetry operations from a CIF/POSCAR - with automatic altermagnet / AFM / FM classification
crystallography symmetry-analysis topological-materials condensed-matter-physics spglib computational-materials-science antiferromagnetism magnetic-space-group altermagnet spin-group
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Sep 3, 2026 - Python
Batch crystal-symmetry analysis with tolerance-aware reporting using pymatgen and spglib
python crystallography symmetry materials-science symmetry-analysis pymatgen research-software spglib
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Aug 8, 2026 - Python
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