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.

Python module for drawing and rendering beautiful atoms and molecules using Blender.

Defect structure-searching employing chemically-guided bond distortions

Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

Automate everything with python

Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

Dealing with slabs for first principles calculations of surfaces

Code used in my Master's of Chemistry dissertation analysing sodium amide

Machine Learning Research Project, generate various models and compare them, predict various materials. Focus on Hydrgeon Evolution Reaction Catalysts.

This repository contains my graduate thesis work in DLSU and will be regularly updated

Offline docsets of the pymatgen library.

Automatic Generation of Quantum ESPRESSO Input Files

Helpers for working with pymatgen structure graphs.

Creating slabs from defined surface of any element and adding adsorbates by using Pymatgen. Output file is in the format for LAMMPS data file.

Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.

Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites

Paper with code for screening ion and electron insulators (IEIs).

Rotational structure of an anionic octahedron on 2x2x2 supercell

A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.