Is it suitable for molecular systems as well as crystals?

Yes, Pymatgen includes specialized classes for both periodic structures and non-periodic molecular systems, supporting analysis for both.

Can it perform symmetry analysis?

It uses the SpacegroupAnalyzer to identify space group symbols, numbers, and crystal systems, and can easily generate conventional or primitive cell representations.

Can I access the Materials Project database using this skill?

Yes, it includes integration with the MPRester API, allowing you to search for materials and retrieve structures or properties programmatically using your API key.

What file formats does the Pymatgen skill support?

It supports over 100 file formats, including common standards like CIF, POSCAR (VASP), XYZ, and formats for codes like Gaussian and Quantum ESPRESSO.

Does this skill help with VASP calculation setup?

Yes, it provides tools for generating input sets (INCAR, KPOINTS, POTCAR) for VASP relaxation, static, and band structure calculations through standardized input sets.

Pymatgen Materials Genomics

Name: Pymatgen Materials Genomics
Author: Activer007

byActiver007

Data Science & ML

Streamlines materials science research by providing advanced tools for crystal structure manipulation, phase diagram construction, and electronic structure analysis.

About

Pymatgen (Python Materials Genomics) is a robust library that empowers researchers to handle complex materials science tasks directly within Claude. It provides comprehensive capabilities for creating and manipulating crystal structures, performing symmetry analysis, calculating thermodynamic stability, and accessing the Materials Project database. Whether you are generating surface slabs, analyzing electronic band structures, or converting between 100+ file formats like CIF and POSCAR, this skill integrates these specialized workflows into a seamless computational environment for materials discovery and analysis.

Key Features

Phase diagram construction and thermodynamic stability assessment
Comprehensive support for 100+ materials file formats including CIF and POSCAR
0 GitHub stars
Advanced symmetry analysis and space group identification
Electronic structure analysis for band structures and density of states
Direct integration with the Materials Project API for database access

Use Cases

Generating surfaces and interfaces for catalytic or interfacial studies
Converting and manipulating complex crystal structures for simulation setup
Analyzing material stability and predicting phase transitions

About

Key Features

Phase diagram construction and thermodynamic stability assessment
Comprehensive support for 100+ materials file formats including CIF and POSCAR
0 GitHub stars
Advanced symmetry analysis and space group identification
Electronic structure analysis for band structures and density of states
Direct integration with the Materials Project API for database access

Use Cases

Generating surfaces and interfaces for catalytic or interfacial studies
Converting and manipulating complex crystal structures for simulation setup
Analyzing material stability and predicting phase transitions