jochym / qe-utilLinks
Set of utilities for using Quantum-Espresso with ASE and ipython notebooks.
☆12Updated 8 years ago
Alternatives and similar repositories for qe-util
Users that are interested in qe-util are comparing it to the libraries listed below
Sorting:
- Implementation for computing nonradiative recombination rates in semiconductors☆49Updated 3 months ago
- Band structure unfolding made easy!☆60Updated last month
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated last month
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆83Updated 8 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- A module for ASE for elastic constants calculation.☆47Updated last month
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆40Updated last week
- A tool for finding optimized SQS structures tool written in C++☆62Updated last month
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Defect analysis modules for pymatgen☆61Updated 2 weeks ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Blender extensions for illustrations of phonons☆68Updated 6 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 9 months ago
- LAMMPS plugin for AiiDA☆27Updated 2 weeks ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72Updated 8 months ago
- A plugin to AiiDA for running simulations with VASP☆60Updated 2 weeks ago
- Band unfolding for phonons☆60Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Python tools for Quantum ESPRESSO☆37Updated 3 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆34Updated 4 years ago
- A Python suite for manipulating VASP input and output☆49Updated 3 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆71Updated 3 months ago
- A simulation package of phonon-phonon interaction related properties☆155Updated 2 weeks ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 9 months ago
- Compressive sensing lattice dynamics☆32Updated 11 months ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆107Updated 4 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆77Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Updated 2 months ago