point-defects

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

Defect structure-searching employing chemically-guided bond distortions

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

Interface for simulations and standalone Python script generation with universal machine-learning interatomic potentials (MACE, CHGNet, SevenNet, NequIP, ORB, Allegro, MatterSim, UPET, GRACE, UMA, ALIGNN-FF)

Generating charge defect plots with energy correction included.

Application for creating supercells and random point defects in crystal structures

First-principles modelling of native defects and electronic properties in GaSb.

First-principles modelling of native defects and electronic properties in InP.

First-principles modelling of native defects and electronic properties in GaN.

First-principles modelling of native defects and electronic properties in GaAs.