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pymatgen-electronic-structure

Extract band structures, DOS, and COHP/COOP data from pymatgen electronic-structure outputs.

16|Updated Dec 28, 2025
Search Tags:#plotting#pymatgen#dos#electronic-structure#cohp#bandstructure
One-click install
npx skills add https://github.com/Hongyu-yu/matsci-ai-skills --skill pymatgen-electronic-structure
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: pymatgen-electronic-structure
Source: https://github.com/Hongyu-yu/matsci-ai-skills/tree/main/skills/pymatgen-electronic-structure
Command: npx skills add https://github.com/Hongyu-yu/matsci-ai-skills --skill pymatgen-electronic-structure

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires pymatgen, numpy, matplotlib, and includes scripts (resource) and references (resource) components.

What problem does it solve?

Parse and analyze electronic-structure outputs from pymatgen.electronic_structure to produce band structures, DOS, COHP/COOP data, and ready-to-plot visuals.

Core Features & Use Cases

  • Band structure & DOS analysis: parse VASP/DFT outputs and generate publication-ready band structure and DOS plots.
  • COHP/COOP handling: access and plot bonding data derived from COHP/COOP analyses.
  • Workflow support: end-to-end utilities from raw outputs to figures and data exports for materials projects.

Quick Start

Analyze vasprun.xml or similar outputs to generate a DOS plot with BSPlotter.

Frequently Asked Questions about pymatgen-electronic-structure

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I plot band structure and DOS from VASP outputs using pymatgen?▼

This Skill extracts band structure and DOS data from VASP outputs by parsing vasprun.xml files through pymatgen's electronic_structure modules, then generates publication-ready visuals using BSPlotter and DosPlotter utilities.

What is COHP and COOP analysis in electronic structure calculations?▼

COHP and COOP analyses evaluate chemical bonding by partitioning band structure data into bonding and antibonding contributions. This Skill extracts and plots COHP/COOP data from pymatgen outputs using CohpPlotter.

Can I use this to analyze Quantum ESPRESSO DFT results for DOS and band structures?▼

Yes, this Skill supports analyzing DFT results from Quantum ESPRESSO alongside VASP. It extracts DOS and band structure data from equivalent electronic structure outputs to generate ready-to-plot visuals.

What pymatgen modules do I need to generate publication-ready DOS plots?▼

Generating publication-ready DOS plots requires pymatgen's electronic_structure modules alongside numpy and matplotlib. The Skill uses DosPlotter and BSPlotter utilities to convert raw DFT outputs into formatted figures.

Why does my pymatgen electronic structure plotting workflow fail on vasprun.xml?▼

Failures often stem from incomplete vasprun.xml outputs or missing pymatgen electronic_structure dependencies. Ensure valid VASP outputs are accessible and numpy with matplotlib are installed for the plotting utilities.

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