QEF / postqeLinks
☆20Updated 2 years ago
Alternatives and similar repositories for postqe
Users that are interested in postqe are comparing it to the libraries listed below
Sorting:
- ☆17Updated last year
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated last month
- An API btw Quantum ESPRESSO and Python☆20Updated 3 years ago
- ☆19Updated 7 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Tutorial files for alamode☆13Updated last year
- ☆22Updated 2 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 3 years ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Updated 3 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- TDEP Tutorials☆34Updated 7 months ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Updated 2 years ago
- ☆21Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 4 years ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆19Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- Python tools for Quantum ESPRESSO☆37Updated 2 months ago
- ☆26Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆25Updated last week
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆17Updated this week
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Updated 5 years ago
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17Updated 6 years ago
- quick analysis of vasp calculation☆38Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago