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☆67Updated 5 months ago
- Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.☆46Updated 7 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆80Updated last month
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆138Updated 2 months ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- JDFTx: software for joint density functional theory☆90Updated 3 weeks ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated last month
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- A tool for creating and manipulating tight-binding models.☆39Updated 3 months ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆165Updated 2 weeks ago
- ☆52Updated 2 weeks ago
- Fermi surface generation, analysis and visualisation.☆95Updated 3 weeks ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆129Updated 7 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆171Updated 3 weeks ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆51Updated last week
- Blender extensions for illustrations of phonons☆66Updated 6 years ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆100Updated 4 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- A plugin to AiiDA for running simulations with VASP☆56Updated this week
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆84Updated last week
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 10 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last month
- A library of ultrasoft and PAW pseudopotentials☆80Updated 2 years ago
- Occupation matrix control modification VASP☆49Updated 5 years ago
- Massively parallel vibrational mode calculator.☆23Updated 10 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- BerkeleyGW python☆31Updated 3 years ago
- Electronic transport properties from first-principles calculations☆150Updated this week