QEF / qeschemaLinks
☆17Updated last year
Alternatives and similar repositories for qeschema
Users that are interested in qeschema are comparing it to the libraries listed below
Sorting:
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆20Updated last month
- Python tools for Quantum ESPRESSO☆36Updated 2 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- interacting Dynamic Electrons Approach☆28Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- ☆20Updated 2 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 4 years ago
- SPMS table of pseudopotentials☆21Updated 2 years ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 2 weeks ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Compressive sensing lattice dynamics☆31Updated 10 months ago
- ☆21Updated last year
- Generator of polynomial machine learning potentials☆18Updated last month
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Band structure unfolding made easy!☆58Updated last week
- ☆22Updated 2 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated 2 weeks ago
- Library for Crystal Symmetry in Rust☆67Updated this week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 6 months ago
- A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).☆22Updated last month
- Utility for applying the distortion symmetry method.☆28Updated last year
- Code for the Selected Columns of the Density Matrix suite of algorithms☆13Updated 7 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 4 months ago
- Pythonic electronic structure theory.☆21Updated last week
- AiiDAlab App for Quantum ESPRESSO☆26Updated 2 weeks ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 10 months ago