API do projeto LEVI que consome dados do "The Materials Project".
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Updated
Feb 26, 2019
API do projeto LEVI que consome dados do "The Materials Project".
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.
Materials Simulation Environment
calculates a temperature estimate corresponding to the chemical potential supplied by the user
A CLI to download the cif files from the Materials Project Database using a query.
The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks
A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.
Rotational structure of an anionic octahedron on 2x2x2 supercell
Paper with code for screening ion and electron insulators (IEIs).
Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites
Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.
Creating slabs from defined surface of any element and adding adsorbates by using Pymatgen. Output file is in the format for LAMMPS data file.
Helpers for working with pymatgen structure graphs.
Automatic Generation of Quantum ESPRESSO Input Files
This repository contains my graduate thesis work in DLSU and will be regularly updated
Machine Learning Research Project, generate various models and compare them, predict various materials. Focus on Hydrgeon Evolution Reaction Catalysts.
Code used in my Master's of Chemistry dissertation analysing sodium amide
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
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