auxiliary software

• Materials Cloud tools:
  • Quantum ESPRESSO input generator and visualizer
  • k-point path generator
  • phonon visualizer
• Graphical user interfaces, visualization:
  • Input data can be prepared using the graphical user interface PWGui, by Anton Kokalj
  • An alternative graphical user interface (also for Windows and Mac): BURAI by Satomichi Nishihara (Version 1.3 available here)
  • Visualization of the input data and of the results can be obtained using XCrySDen
• Other visualization software that can produce input data or read output data for Quantum ESPRESSO:
  • VMD
  • VESTA.
  • GDIS
  • J-ICE (on-line converter available at this link)
  • Atomsk (complex cases input data can be obtained)
  • CIF2cell (CIF data can be converted to QE input)
• Externally distributed software using Quantum ESPRESSO code:
  • Environ: self-consistent continuum solvation model
  • i-Pi: a python interface for ab initio path integral molecular dynamics simulations
  • thermo_pw: Elastic constants, Vibrational properties in the Quasi-Harmonic Approximation
  • QE-GIPAW: EPR and NMR chemical shifts
  • WEST: Electronic excitations with Many-Body Perturbation Theory
  • KGEC: Kubo–Greenwood Electrical Conductivity (reference paper)
  • unfold-x: code for band unfolding, by Pietro Bonfa’.
• External software that can either use QE as a quantum engine, or use QE output data for further processing
  • Schrodinger Materials Science Suite
  • Amsterdam Modeling Suite
  • AiiDA: Automated Interactive Infrastructure and Database for Computational Science
  • YAMBO: Electronic excitations with Many-Body Perturbation Theory
  • BerkeleyGW: Many-Body Perturbation Theory
  • QMCPACK: Quantum Monte Carlo calculations
  • ElaStic: Elastic Constants
  • XtalOpt: Evolutionary/Genetic Algorithm
  • USPEX: Evolutionary/Genetic Algorithm
  • CALYPSO: Crystal structure prediction via Particle Swarm Optimization
  • PHON: Phonon calculation using the Frozen-Phonon approach
  • phononpy: Phonon calculation using the Frozen-Phonon approach
  • WanT: Coherent Transport from Maximally Localized Wannier Functions
  • WANNIER90: Maximally-localized Wannier functions and transport properties
  • BoltzTraP: Calculation of transport properties
  • AMULET: Dynamical Mean Field Theory calculations
  • NanoTCAD ViDES: Simulation of nanostructured devices
  • LOBSTER: a local-orbital basis-set suite for extracting chemical information from plane-wave calculations
  • CRITIC2: Bader analysis, laplacian of density and potentials, non-covalent interaction plots and much more
  • BandUP: band unfolding code
• Other QE resources found in external sites:
  • Virtual NanoLab (VNL) graphical user interface, a free product by QuantumWise
  • NanoHub
  • ATAT Thermodynamic modeling of alloys (order-disorder transition, phonons, special quasirandom structures, CALPHAD models, etc.)

(Last updated July 2022)