WMD-group / Phonons
A collection of structures, force constants and phonon data obtained from first-principles calculations
☆40Updated 4 years ago
Alternatives and similar repositories for Phonons:
Users that are interested in Phonons are comparing it to the libraries listed below
- A collection of crystal structures from first-principles simulations☆32Updated 5 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Examples of using the Atomic Simulation Environment☆34Updated 9 years ago
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆12Updated 5 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated this week
- Julia codes to play with Phonons☆24Updated 6 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆20Updated 4 years ago
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆15Updated 6 years ago
- Band structure unfolding made easy!☆53Updated 2 weeks ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆19Updated 6 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Updated 5 years ago
- Modeling and Crystallographic Utilities☆50Updated last year
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- Python package to analyse the structural dynamics of perovskites☆41Updated 4 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- python workflow for GW-BSE calculation☆28Updated last year
- Tutorials for the sisl-TBtrans-TranSiesta suite☆41Updated 5 months ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- ☆25Updated 4 months ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆24Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 6 months ago
- TDEP Tutorials☆29Updated 2 weeks ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- Interfacial Phonon code☆26Updated 2 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Tutorial notebook for symmetry features in ASE☆24Updated 5 years ago