dalcorso / thermo_pwLinks
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
☆59Updated last month
Alternatives and similar repositories for thermo_pw
Users that are interested in thermo_pw are comparing it to the libraries listed below
Sorting:
- A toolbox for quickly build inputs and analyze results of DFT codes☆45Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆90Updated 3 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆97Updated 2 weeks ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Updated 2 years ago
- ab-initio nonadiabatic molecular dynamics program☆117Updated last year
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆83Updated 8 months ago
- Phonon anharmonicity analysis from molecular dynamics☆136Updated 4 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Updated 2 years ago
- Band unfolding for phonons☆60Updated last year
- ☆36Updated 6 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- Site-Occupation Disorder☆49Updated 10 months ago
- ☆62Updated 3 years ago
- Python interface for VASP☆90Updated this week
- A module for ASE for elastic constants calculation.☆47Updated last month
- Band structure unfolding made easy!☆60Updated 2 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Occupation matrix control modification VASP☆53Updated 6 years ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆105Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆112Updated 2 weeks ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72Updated 8 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆49Updated 3 months ago
- A library of ultrasoft and PAW pseudopotentials☆93Updated 3 years ago
- Ab initio tight binding simuation package☆38Updated 2 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆71Updated 3 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆38Updated 5 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Updated 2 months ago
- A plugin to AiiDA for running simulations with VASP☆60Updated 2 weeks ago