Projects in Awesome Lists tagged with structure-comparison
A curated list of projects in awesome lists tagged with structure-comparison .
https://github.com/jewettaij/superpose3d
register 3D point clouds using rotation, translation, and scale transformations.
3d cryo-em cryoem point-cloud point-cloud-registration registration rmsd scale-transformations structure-comparison
Last synced: 18 Jan 2026
https://github.com/grimme-lab/rmsd-tool
Tool to calculate the root mean square deviation between molecular structures
Last synced: 08 Feb 2026
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
