pymatgen-structure
OfficialStructure prep and analysis with pymatgen.
Education & Research#structure#substitution#crystal#pymatgen#format-conversion#supercell#symmetry-analysis
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Structure manipulation and crystal analysis workflows based on pymatgen. USE WHEN you need to read/write common atomistic formats (CIF, POSCAR, XYZ), build supercells, perform site substitution/doping, inspect symmetry (space group), or compute local structure descriptors for materials tasks.
Core Features & Use Cases
- Read/write common structure formats: CIF, POSCAR, XYZ.
- Build supercells and apply symmetry-aware edits.
- Perform substitution/doping at selected sites with explicit control.
- Analyze symmetry, space group, and composition; generate summaries.
- Output processed structures and lightweight analysis reports ready for downstream tasks.
Quick Start
Provide an input structure file and select an operation to preprocess or analyze the structure using pymatgen.
Dependency Matrix
Required Modules
None requiredComponents
references
💻 Claude Code Installation
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Please help me install this Skill: Name: pymatgen-structure Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#pymatgen-structure Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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