WMD-group / Phonons
A collection of structures, force constants and phonon data obtained from first-principles calculations
☆37Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for Phonons
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆22Updated 2 years ago
- A collection of crystal structures from first-principles simulations☆24Updated 4 years ago
- Tools for Phono(3)py power users.☆29Updated last year
- Julia codes to play with Phonons☆22Updated 6 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆19Updated 4 years ago
- Examples of using the Atomic Simulation Environment☆28Updated 8 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 9 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆13Updated this week
- Band structure unfolding made easy!☆42Updated this week
- Band unfolding for phonons☆50Updated 2 weeks ago
- Tutorials for the sisl-TBtrans-TranSiesta suite☆33Updated this week
- Interfacial Phonon code☆25Updated 2 years ago
- Automatic search for the most stable magnetic state of a given structure☆19Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- A collection of examples for running different types of VASP calculations.☆28Updated 8 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 3 weeks ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆31Updated 3 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆25Updated 3 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆22Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated 8 months ago
- quick analysis of vasp calculation☆35Updated 5 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆34Updated last month
- python workflow for GW-BSE calculation☆25Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 7 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆30Updated 2 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆24Updated 9 years ago
- A module for ASE for elastic constants calculation.☆35Updated 2 months ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆12Updated 4 years ago