Structure Tools Skills

Tools for crystal structure preparation, manipulation, symmetry analysis, format conversion, and DFT input generation. This skill group covers the foundational operations needed before running any calculation: getting a structure into the right format, building supercells, analyzing symmetry, and generating complete input files for QE and VASP.

Available Skills

Decision Guide

What do you need to do with a crystal structure?

Advanced structure relaxation (custom optimizers, difficult convergence)?
  --> advanced-optimization/SKILL.md

Generate DFT input files?
  --> input-generation/SKILL.md

Modify the structure (supercell, substitution, fix atoms)?
  --> structure-editing/SKILL.md

Analyze or determine symmetry?
  --> symmetry-analysis/SKILL.md

Convert between file formats?
  --> format-conversion/SKILL.md

Simulate XRD patterns or compare phases by diffraction?
  --> xrd-pattern/SKILL.md

Compute pair distribution function g(r)?
  --> pdf-analysis/SKILL.md

Compare or match two structures (RMSD, symmetry, deduplication)?
  --> structure-matching/SKILL.md

Common Prerequisites

• Python packages: pymatgen, ASE, spglib, numpy are pre-installed. Install extras with pip install seekpath as needed.
• Structure files: Start from a CIF, POSCAR, or query Materials Project with mp-api. All sub-skills show how to load structures from any common format.
• Pseudopotentials: QE input generation requires UPF files (SSSP library recommended). VASP input generation requires POTCAR files from a licensed VASP distribution.