bjmorgan / py-sc-fermiLinks
py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic equilibrium (or quasi-equilibrium) given defect formation energies.
☆29Updated 3 months ago
Alternatives and similar repositories for py-sc-fermi
Users that are interested in py-sc-fermi are comparing it to the libraries listed below
Sorting:
- Tools for Phono(3)py power users.☆34Updated 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 4 months ago
- Band structure unfolding made easy!☆55Updated 2 weeks ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆29Updated last year
- Dealing with slabs for first principles calculations of surfaces☆64Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 11 months ago
- Interfacial Phonon code☆28Updated 3 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- TDEP Tutorials☆32Updated 3 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last month
- ☆22Updated 2 years ago
- python workflow for GW-BSE calculation☆30Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆46Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆25Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- ☆20Updated 9 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- A for finding optimized SQS structures tool written in C++☆50Updated this week
- ☆26Updated 8 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆41Updated 11 months ago
- Phonons from ML force fields☆23Updated 2 months ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated last month
- Compressive sensing lattice dynamics☆28Updated 6 months ago
- Visualize vibrational modes from VASP calculations☆43Updated 7 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- ☆12Updated 2 years ago