There are 1 repository under pymatgen topic.
Python module for drawing and rendering beautiful atoms and molecules using Blender.
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
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.
Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)
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.
Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.
The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
Machine Learning Research Project, generate various models and compare them, predict various materials. Focus on Hydrgeon Evolution Reaction Catalysts.
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.
This repository contains my graduate thesis work in DLSU and will be regularly updated
Automate everything with python
Code used in my Master's of Chemistry dissertation analysing sodium amide
Rotational structure of an anionic octahedron on 2x2x2 supercell