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).
Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)
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.
Automate everything with python
API do projeto LEVI que consome dados do "The Materials Project".
This repository contains my graduate thesis work in DLSU and will be regularly updated
Materials Simulation Environment
Code used in my Master's of Chemistry dissertation analysing sodium amide
Automatic Generation of Quantum ESPRESSO Input Files
A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.
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.
calculates a temperature estimate corresponding to the chemical potential supplied by the user
Rotational structure of an anionic octahedron on 2x2x2 supercell
The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks
A CLI to download the cif files from the Materials Project Database using a query.
Helpers for working with pymatgen structure graphs.
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites
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