pymatgen

There are 1 repository under pymatgen topic.

doped
SMTG-Bham / doped
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.
ab-initio computational-chemistry computational-materials-science defect-formation-energy defects dft doping fermi-level point-defects pymatgen semiconductors vasp defect-calculation defect-levels defect-thermodynamics shakenbreak transition-levels
Language:Python 209
beautiful-atoms / beautiful-atoms
Python module for drawing and rendering beautiful atoms and molecules using Blender.
3d ase atomic atoms blender crystal molecule protein pymatgen python rendering ribbon-diagram
Language:Python 172
ShakeNBreak
SMTG-Bham / ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
materials materials-informatics point-defects science computational-chemistry pymatgen python3 symmetry-breaking structure-searching vasp distortions ab-initio dft materials-design semiconductors
Language:Python 90
SMTG-Bham / surfaxe
Dealing with slabs for first principles calculations of surfaces
python3 science computational-chemistry materials surfaces pymatgen vasp
Language:Jupyter Notebook 62
pysktb
santoshkumarradha / pysktb
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
topology condensed physics slater-koster tight-binding hamiltonian electronic-structure band-structure topological-insulator python topological-insulators pymatgen computational-physics dft electronic-structure-calculations quantum ase atomic-simulation-environment
Language:Python 51
lamalab-org / structuregraph-helpers
Helpers for working with pymatgen structure graphs.
graph pymatgen structure structure-graph chemistry computational-materials-science materials-informatics materials-science
Language:Python 12
ireaml / compchem_toolkit
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
materials-informatics pymatgen vasp computational-chemistry python3 ab-initio ase dft
Language:Python 7
lcbc-epfl / perovskites-distortions
Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites
compuational-chemistry python perovskites pymatgen science materials-informatics
Language:Python 6
hezhengda / hzdplugins
A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.
aiida aiida-quantumespresso dft pymatgen ase
Language:Python 5
peikai / pymatgen-docset
Offline docsets of the pymatgen library.
zeal dash docset pymatgen
Language:HTML 4
shellofnuts / VASP-MOF-Input-Files
The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks
magnetism materials-science metal-organic-frameworks mof pymatgen vasp
Language:Jupyter Notebook 4
Jmersh / NSURS-HER-ML
Machine Learning Research Project, generate various models and compare them, predict various materials. Focus on Hydrgeon Evolution Reaction Catalysts.
chemistry machine-learning pymatgen python sklearn
Language:Python 3
JuDFTteam / pymatgen-io-fleur
Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)
pymatgen fleur
Language:Python 3
levi-ufma / PlotPhaseStabilityRange
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.
science thermodynamics pymatgen materialsproject
Language:Python 3
santoshkumarradha / pyquestaal
Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.
python questaal condensed-matter-physics electronic-structure dft physics gw qsgw ase pymatgen atomic-simulation-environment
Language:Python 3
cohsh / qeinput
Automatic Generation of Quantum ESPRESSO Input Files
materials-project pymatgen quantum-espresso
Language:Python 2
levi-ufma / Thermodynamics
calculates a temperature estimate corresponding to the chemical potential supplied by the user
pymatgen materialsproject thermodynamics science
Language:Python 2
seanwoory / Automation
Automate everything with python
material-informatics atomic-simula pymatgen fireworks cgcnn
Language:Python 2
TugayGul / WCLDA
Creating slabs from defined surface of any element and adding adsorbates by using Pymatgen. Output file is in the format for LAMMPS data file.
lammps lammps-data materials-science pymatgen slabs surfaces
Language:Python 2
anoopkcn / mse
Materials Simulation Environment
materials simulation dft fleur spex quantum-espresso aiida aiida-fleur aiida-spex aiida-kkr vasp ase pymatgen
Language:JavaScript 1
ktimsclustering / Thesis-Repo
This repository contains my graduate thesis work in DLSU and will be regularly updated
dft pymatgen pymatgen-structures
Language:Jupyter Notebook 1
st3107 / pullcif
A CLI to download the cif files from the Materials Project Database using a query.
diffpy pymatgen pymatgen-structures
Language:Python 1
2253shubham / Sampling-molecules
Sampling molecules grown using stochastic Monte Carlo (CBMC) inside zeolites
computational-catalysis monte-carlo-simulation screening openbabel pymatgen ase
Language:Python 0
levi-ufma / levi-api
API do projeto LEVI que consome dados do "The Materials Project".
flask flask-api physics scientific-computing science python thermodynamics materialsproject pymatgen
0
peikai / IEIs
Paper with code for screening ion and electron insulators (IEIs).
paper pymatgen battery paper-with-code insulators materials-science
Language:Python 0
Tara-Biddle / Dissertation-Code
Code used in my Master's of Chemistry dissertation analysing sodium amide
chemistry jupyter-notebook mayavi pymatgen spherical-coordinates spherical-projection spherical-heatmap
Language:Jupyter Notebook 0
penicillin0 / perovskite_rotater
Rotational structure of an anionic octahedron on 2x2x2 supercell
perovskite pymatgen euler spacegroup
Language:Jupyter Notebook

pymatgen

SMTG-Bham / doped

beautiful-atoms / beautiful-atoms

SMTG-Bham / ShakeNBreak

SMTG-Bham / surfaxe

santoshkumarradha / pysktb

lamalab-org / structuregraph-helpers

ireaml / compchem_toolkit

lcbc-epfl / perovskites-distortions

hezhengda / hzdplugins

peikai / pymatgen-docset

shellofnuts / VASP-MOF-Input-Files

Jmersh / NSURS-HER-ML

JuDFTteam / pymatgen-io-fleur

levi-ufma / PlotPhaseStabilityRange

santoshkumarradha / pyquestaal

cohsh / qeinput

levi-ufma / Thermodynamics

seanwoory / Automation

TugayGul / WCLDA

anoopkcn / mse

ktimsclustering / Thesis-Repo

st3107 / pullcif

2253shubham / Sampling-molecules

levi-ufma / levi-api

peikai / IEIs

Tara-Biddle / Dissertation-Code

penicillin0 / perovskite_rotater