dalcorso / thermo_pwLinks
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
☆57Updated last week
Alternatives and similar repositories for thermo_pw
Users that are interested in thermo_pw are comparing it to the libraries listed below
Sorting:
- The Temperature Dependent Effective Potentials (TDEP) code☆90Updated 2 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- A toolbox for quickly build inputs and analyze results of DFT codes☆43Updated 2 years ago
- ☆57Updated 3 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- Band unfolding for phonons☆57Updated 11 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 4 months ago
- Compressive sensing lattice dynamics☆31Updated 7 months ago
- Site-Occupation Disorder☆44Updated 5 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆49Updated this week
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 4 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆69Updated 2 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- ☆58Updated 2 years ago
- Band structure unfolding made easy!☆56Updated last month
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Updated 5 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 4 months ago
- a python package for computing magnetic interaction parameters☆84Updated 3 weeks ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆33Updated last year
- TDEP Tutorials☆32Updated 4 months ago
- Occupation matrix control modification VASP☆50Updated 6 years ago
- Modeling and Crystallographic Utilities☆50Updated 2 years ago
- ab-initio nonadiabatic molecular dynamics program☆114Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- A plugin to AiiDA for running simulations with VASP☆56Updated last week
- quick analysis of vasp calculation☆38Updated last year
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Ab initio tight binding simuation package☆31Updated 3 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago