dalcorso / thermo_pw
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
☆53Updated 2 weeks ago
Alternatives and similar repositories for thermo_pw:
Users that are interested in thermo_pw are comparing it to the libraries listed below
- Phonon anharmonicity analysis from molecular dynamics☆119Updated 4 months ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 6 months ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆41Updated last year
- Site-Occupation Disorder☆42Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆43Updated 5 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 3 weeks ago
- Band unfolding for phonons☆54Updated 4 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated 10 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆73Updated last week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆59Updated 3 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 2 months ago
- high dimensional neural network potential☆21Updated 2 years ago
- Blender extensions for illustrations of phonons☆62Updated 6 years ago
- Visualize vibrational modes from VASP calculations☆39Updated last month
- Massively parallel vibrational mode calculator.☆23Updated 6 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- ☆46Updated 11 months ago
- ☆36Updated 5 years ago
- Band structure unfolding made easy!☆45Updated this week
- quick analysis of vasp calculation☆35Updated 9 months ago
- Occupation matrix control modification VASP☆45Updated 5 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated 2 weeks ago
- A grain boundary generation code☆63Updated last year