dalcorso / thermo_pw
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
☆53Updated this week
Alternatives and similar repositories for thermo_pw:
Users that are interested in thermo_pw are comparing it to the libraries listed below
- Implementation for computing nonradiative recombination rates in semiconductors☆48Updated 6 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆79Updated last week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆79Updated last year
- Band unfolding for phonons☆54Updated 6 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 2 weeks ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆42Updated last year
- Band structure unfolding made easy!☆53Updated 2 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆124Updated 6 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated last year
- Site-Occupation Disorder☆42Updated last month
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- LAMMPS interface for phonon calculations using phonopy☆86Updated 8 months ago
- A Python suite for manipulating VASP input and output☆46Updated 10 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- Occupation matrix control modification VASP☆46Updated 5 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆58Updated last week
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- Export Eigenvectors from Phonopy format to VESTA☆43Updated 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
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆61Updated 5 months ago
- A VASP calculation monitor. Written in Rust☆27Updated 4 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- quick analysis of vasp calculation☆35Updated 11 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated last week
- A grain boundary generation code☆66Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year