vossjo / ase-espressoLinks
ase interface for Quantum Espresso
☆68Updated 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
Sorting:
- ASE density-functional tight-binding calculator☆66Updated 9 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 6 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.☆46Updated 7 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- ☆52Updated this week
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆13Updated last week
- Analysis of quantum chemical interactions in molecules and solids.☆113Updated this week
- Official mirror of Quantum ESPRESSO☆47Updated 7 years ago
- Python tools for Quantum ESPRESSO☆36Updated last month
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.☆95Updated last week
- BerkeleyGW python☆31Updated 3 years ago
- JDFTx: software for joint density functional theory☆96Updated this week
- ☆23Updated 4 months ago
- A Wannier90 python interface for VASP and PySCF☆40Updated last month
- Fermi surface generation, analysis and visualisation.☆98Updated 3 weeks ago
- a python package for computing magnetic interaction parameters☆88Updated last week
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆121Updated 2 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆144Updated 7 months ago
- A plugin to AiiDA for running simulations with VASP☆57Updated last week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 3 weeks ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- A tool for creating and manipulating tight-binding models.☆41Updated 8 months ago
- Open-source library for analyzing the results produced by ABINIT☆130Updated 3 weeks ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 6 months ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆105Updated 4 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 4 years ago