pymatgen

There are 1 repository under pymatgen topic.

• beautiful-atoms / beautiful-atoms

  Python module for drawing and rendering beautiful atoms and molecules using Blender.

  blenderrenderingmoleculeatoms3dasepymatgenatomiccrystalpythonproteinribbon-diagram
  Language:Python 134
• 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-initiocomputational-chemistrycomputational-materials-sciencedefect-formation-energydefectsdftdopingfermi-levelpoint-defectspymatgensemiconductorsvaspdefect-calculationdefect-levelsdefect-thermodynamicsshakenbreaktransition-levels
  Language:Python 125
• ShakeNBreak

  SMTG-Bham / ShakeNBreak

  Defect structure-searching employing chemically-guided bond distortions

  materialsmaterials-informaticspoint-defectssciencecomputational-chemistrypymatgenpython3symmetry-breakingstructure-searchingvaspdistortionsab-initiodftmaterials-designsemiconductors
  Language:Python 76

• SMTG-Bham / surfaxe

  Dealing with slabs for first principles calculations of surfaces

  python3sciencecomputational-chemistrymaterialssurfacespymatgenvasp
  Language:Jupyter Notebook 50
• pysktb

  santoshkumarradha / pysktb

  Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

  topologycondensedphysicsslater-kostertight-bindinghamiltonianelectronic-structureband-structuretopological-insulatorpythontopological-insulatorspymatgencomputational-physicsdftelectronic-structure-calculationsquantumaseatomic-simulation-environment
  Language:Python 47

• kjappelbaum / structuregraph-helpers

  Helpers for working with pymatgen structure graphs.

  graphpymatgenstructurestructure-graphchemistrycomputational-materials-sciencematerials-informaticsmaterials-science
  Language:Python 9

• lcbc-epfl / perovskites-distortions

  Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites

  compuational-chemistrypythonperovskitespymatgensciencematerials-informatics
  Language:Python 6

• hezhengda / hzdplugins

  A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.

  aiidaaiida-quantumespressodftpymatgenase
  Language:Python 4

• peikai / pymatgen-docset

  Offline docsets of the pymatgen library.

  zealdashdocsetpymatgen
  Language:HTML 4

• JuDFTteam / pymatgen-io-fleur

  Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)

  pymatgenfleur
  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.

  sciencethermodynamicspymatgenmaterialsproject
  Language:Python 3

• santoshkumarradha / pyquestaal

  Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.

  pythonquestaalcondensed-matter-physicselectronic-structuredftphysicsgwqsgwasepymatgenatomic-simulation-environment
  Language:Python 3

• shellofnuts / VASP-MOF-Input-Files

  The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks

  vasppymatgenmetal-organic-frameworksmofmagnetismmaterials-science
  Language:Jupyter Notebook 3

• ireaml / compchem_toolkit

  Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

  materials-informaticspymatgenvaspcomputational-chemistrypython3ab-initioasedft
  Language:Python 2

• Jmersh / NSURS-HER-ML

  Machine Learning Research Project, generate various models and compare them, predict various materials. Focus on Hydrgeon Evolution Reaction Catalysts.

  chemistrymachine-learningpymatgenpythonsklearn
  Language:Python 2

• levi-ufma / Thermodynamics

  calculates a temperature estimate corresponding to the chemical potential supplied by the user

  pymatgenmaterialsprojectthermodynamicsscience
  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.

  lammpslammps-datamaterials-sciencepymatgenslabssurfaces
  Language:Python 2

• anoopkcn / mse

  Materials Simulation Environment

  materialssimulationdftfleurspexquantum-espressoaiidaaiida-fleuraiida-spexaiida-kkrvaspasepymatgen
  Language:JavaScript 1

• cohsh / qeinput

  Automatic Generation of Quantum ESPRESSO Input Files

  materials-projectpymatgenquantum-espresso
  Language:Python 1

• ktimsclustering / Thesis-Repo

  This repository contains my graduate thesis work in DLSU and will be regularly updated

  dftpymatgenpymatgen-structures
  Language:Jupyter Notebook 1

• seanwoori / Automation

  Automate everything with python

  material-informaticsatomic-simulapymatgenfireworkscgcnn
  Language:Python 1

• st3107 / pullcif

  A CLI to download the cif files from the Materials Project Database using a query.

  diffpypymatgenpymatgen-structures
  Language:Python 1

• levi-ufma / levi-api

  API do projeto LEVI que consome dados do "The Materials Project".

  flaskflask-apiphysicsscientific-computingsciencepythonthermodynamicsmaterialsprojectpymatgen
  0

• peikai / IEIs

  Paper with code for screening ion and electron insulators (IEIs).

  paperpymatgenbatterypaper-with-codeinsulatorsmaterials-science
  Language:Python 0

• Tara-Biddle / Dissertation-Code

  Code used in my Master's of Chemistry dissertation analysing sodium amide

  chemistryjupyter-notebookmayavipymatgenspherical-coordinatesspherical-projectionspherical-heatmap
  Language:Jupyter Notebook 0

• penicillin0 / perovskite_rotater

  Rotational structure of an anionic octahedron on 2x2x2 supercell

  perovskitepymatgeneulerspacegroup
  Language:Jupyter Notebook