https://github.com/siyu-hu/relaxdiff

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.

3dmol ase computational-materials-science crystal-structure dft llm materials-informatics materials-science pymatgen quantum-espresso relaxation spglib structure-comparison structure-diff vasp

Last synced: 01 Jun 2026