mat-electronic-structure
OfficialCompute band structures and DOS with DFT.
Education & Research#vasp#electronic structure#materials project#atomate2#density of states#band structure
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
What problem does it solve?
It helps researchers calculate the electronic band structure and density of states (DOS) of crystalline materials so they can determine metallic vs. semiconducting/insulating behavior and quantify band gaps.
Core Features & Use Cases
- DFT band structure via atomate2 + VASP: Runs a two-step workflow (static SCF followed by non-SCF) to produce band dispersion along high-symmetry k-paths for interpreting electronic structure.
- DOS via uniform k-mesh: Supports uniform k-point calculations to generate DOS and extract features like the Fermi level and band gap.
- Result visualization helpers: Includes post-processing scripts that parse VASP outputs (vasprun.xml.gz) and generate publication-quality band structure and DOS plots.
- Materials Project retrieval option: Enables quick comparison and validation by retrieving pre-computed band structure and DOS for known materials.
Quick Start
Ask the AI to run a line-mode band structure calculation for your relaxed CIF/POSCAR and then generate a band_structure.png from the atomate2 results.
Dependency Matrix
Required Modules
None requiredComponents
scripts
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Please help me install this Skill: Name: mat-electronic-structure Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#mat-electronic-structure Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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