vossjo / ase-espresso
ase interface for Quantum Espresso
☆67Updated 5 years ago
Alternatives and similar repositories for ase-espresso:
Users that are interested in ase-espresso are comparing it to the libraries listed below
- Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.☆46Updated 6 years ago
- A library of ultrasoft and PAW pseudopotentials☆78Updated 2 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆67Updated 8 months ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆133Updated 3 weeks ago
- Fermi surface generation, analysis and visualisation.☆95Updated 3 weeks ago
- ASE density-functional tight-binding calculator☆65Updated 3 months ago
- BerkeleyGW python☆31Updated 3 years ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 8 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- Occupation matrix control modification VASP☆46Updated 5 years ago
- The official AiiDA plugin for Quantum ESPRESSO☆60Updated last week
- The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.☆89Updated this week
- Official mirror of Quantum ESPRESSO☆48Updated 7 years ago
- Blender extensions for illustrations of phonons☆65Updated 6 years ago
- A tool for creating and manipulating tight-binding models.☆39Updated last month
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated last week
- Tutorials for Quantum Espresso☆19Updated 2 years ago
- A plugin to AiiDA for running simulations with VASP☆50Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆123Updated 5 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆61Updated 5 months ago
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆112Updated last year
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆48Updated last week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- Materials Interface: methods in computational materials science☆25Updated 8 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated 3 weeks ago
- A collection of examples for running different types of VASP calculations.☆30Updated 8 years ago