Paper with code for screening ion and electron insulators (IEIs).
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Updated
Apr 22, 2022 - Python
Paper with code for screening ion and electron insulators (IEIs).
Rotational structure of an anionic octahedron on 2x2x2 supercell
API do projeto LEVI que consome dados do "The Materials Project".
Code used in my Master's of Chemistry dissertation analysing sodium amide
Automate everything with python
This repository contains my graduate thesis work in DLSU and will be regularly updated
Materials Simulation Environment
A CLI to download the cif files from the Materials Project Database using a query.
Automatic Generation of Quantum ESPRESSO Input Files
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.
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.
A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.
Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites
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