Can this skill interact with the Materials Project database?

Yes, it provides full integration for searching materials, retrieving structures, and accessing computed properties via the Materials Project API (MPRester).

Does it support electronic structure analysis?

Yes, it includes tools for analyzing and plotting band structures, density of states (DOS), and calculating band gaps.

Pymatgen is a comprehensive Python library for materials analysis that powers the Materials Project, used for creating, analyzing, and manipulating crystal structures.

Which file formats are supported for conversion?

It supports over 100 formats, including CIF, POSCAR, XYZ, and specific input/output files from VASP, Gaussian, and Quantum ESPRESSO.

Pymatgen Materials Science Toolkit

Name: Pymatgen Materials Science Toolkit
Author: BbgnsurfTech

byBbgnsurfTech

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数据科学与机器学习

Performs advanced materials analysis, crystal structure manipulation, and Materials Project database integration for computational scientists.

关于

Pymatgen (Python Materials Genomics) is a robust open-source library that empowers Claude to assist in complex materials science tasks. This skill enables seamless handling of over 100 file formats including CIF and POSCAR, calculation of thermodynamic stability via phase diagrams, and analysis of electronic structures such as band gaps and density of states. Whether generating surfaces for adsorption studies or programmatically querying the Materials Project database, this toolkit provides the domain-specific logic required for high-throughput computational workflows and rigorous scientific research.

主要功能

Analyze and manipulate crystal structures and molecular geometries with symmetry detection
Convert between 100+ computational materials science file formats like CIF and POSCAR
Access and query the Materials Project database programmatically via API integration
3 GitHub stars
Automate input generation and output analysis for VASP, Gaussian, and Quantum ESPRESSO
Generate phase diagrams and assess thermodynamic stability of chemical systems

使用场景

Analyzing electronic properties like band structures and density of states for new semiconductors
Automating high-throughput screening of materials for specific thermodynamic properties
Converting legacy crystallographic data into modern simulation formats for research workflows

关于

主要功能

Analyze and manipulate crystal structures and molecular geometries with symmetry detection
Convert between 100+ computational materials science file formats like CIF and POSCAR
Access and query the Materials Project database programmatically via API integration
3 GitHub stars
Automate input generation and output analysis for VASP, Gaussian, and Quantum ESPRESSO
Generate phase diagrams and assess thermodynamic stability of chemical systems

使用场景

Analyzing electronic properties like band structures and density of states for new semiconductors
Automating high-throughput screening of materials for specific thermodynamic properties
Converting legacy crystallographic data into modern simulation formats for research workflows