Name: Electronic Structure
Author: bjzgcai

Electronic Structure Calculations

Pseudopotentials: QE calculations require pseudopotential files. All sub-skills show how to download SSSP pseudopotentials automatically.
Structure files: Start from a CIF, POSCAR, or build with pymatgen/ASE. All sub-skills show how to convert formats.
Python environment: pymatgen, ASE, MACE-torch, numpy, scipy, matplotlib are pre-installed. Install extras with pip install seekpath sumo phonopy as needed.

Overview

This skill group covers first-principles and machine-learning-potential-based electronic structure calculations. Two main approaches are available:

MACE (via ASE) -- Fast, ML-potential-based. Good for geometry optimization and quick screening. Cannot produce electronic properties (band structure, DOS) because it is a force field, not an electronic structure method.
Quantum ESPRESSO (QE) -- Full DFT. Required for any electronic property (band structure, DOS, charge density, etc.) and for publication-quality total energies.

Sub-Skill	Directory	Description
SCF and Relaxation	`scf-relax/`	Self-consistent field calculations and structure relaxation (MACE quick relax or QE SCF/vc-relax)
Band Structure

This skill group covers first-principles and machine-learning-potential-based electronic structure calculations. Two main approaches are available:

MACE (via ASE) -- Fast, ML-potential-based. Good for geometry optimization and quick screening. Cannot produce electronic properties (band structure, DOS) because it is a force field, not an electronic structure method.
Quantum ESPRESSO (QE) -- Full DFT. Required for any electronic property (band structure, DOS, charge density, etc.) and for publication-quality total energies.

Sub-Skill	Directory	Description
SCF and Relaxation	`scf-relax/`	Self-consistent field calculations and structure relaxation (MACE quick relax or QE SCF/vc-relax)
Band Structure