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

Dealing with slabs for first principles calculations of surfaces

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

Helpers for working with pymatgen structure graphs.

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

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

Offline docsets of the pymatgen library.

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

Makes a horizontal bar plot showing the stability range of each phase in an open chemical system as a function chemical potential, temperature or voltage.

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

The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks

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

calculates a temperature estimate corresponding to the chemical potential supplied by the user

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

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

Automatic Generation of Quantum ESPRESSO Input Files

Automate everything with python

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