Defects and Reactions

Overview

This skill group covers calculations involving crystallographic defects and chemical reaction pathways in solid-state materials. Two main approaches are available:

MACE (via ASE) -- Fast ML-potential-based calculations. Good for rapid screening of defect formation energies, NEB barriers, and adsorption energies. Seconds to minutes per calculation on typical supercells.
Quantum ESPRESSO (QE) -- Full DFT. Required for publication-quality energetics, charged defect calculations, electronic structure at defect sites, and accurate chemical bonding at surfaces.

Both approaches follow workflows inspired by atomate2's defect, NEB, and adsorption flows: create the defect/surface structure, relax, compute relevant energies, and post-process thermodynamic quantities.

Sub-Skills

Sub-Skill	Directory	Description
Activation Relaxation Technique

Defects and Reactions

Overview

This skill group covers calculations involving crystallographic defects and chemical reaction pathways in solid-state materials. Two main approaches are available:

MACE (via ASE) -- Fast ML-potential-based calculations. Good for rapid screening of defect formation energies, NEB barriers, and adsorption energies. Seconds to minutes per calculation on typical supercells.
Quantum ESPRESSO (QE) -- Full DFT. Required for publication-quality energetics, charged defect calculations, electronic structure at defect sites, and accurate chemical bonding at surfaces.

Sub-Skills

Sub-Skill	Directory	Description
Activation Relaxation Technique

Defects Reactions

Defects and Reactions

Overview

Sub-Skills

Defects Reactions

Defects and Reactions

Overview

Sub-Skills

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