Band structure unfolding made easy!
☆67Apr 28, 2026Updated 2 months ago
Alternatives and similar repositories for easyunfold
Users that are interested in easyunfold are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Defect structure-searching employing chemically-guided bond distortions☆126May 11, 2026Updated last month
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆262Jun 23, 2026Updated last week
- Dealing with slabs for first principles calculations of surfaces☆70Sep 17, 2023Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 6 months ago
- Defect analysis modules for pymatgen☆66Jun 22, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆13Jan 4, 2024Updated 2 years ago
- Heavyweight plotting tools for ab initio calculations☆252Apr 9, 2026Updated 2 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jun 25, 2026Updated last week
- A python library for calculating materials properties from the PES☆147Jun 22, 2026Updated last week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆52Nov 6, 2025Updated 8 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆55May 9, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- TDEP Tutorials☆38Jun 1, 2025Updated last year
- Electronic transport properties from first-principles calculations☆163May 25, 2026Updated last month
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆67May 25, 2026Updated last month
- The Temperature Dependent Effective Potentials (TDEP) code☆123Jun 1, 2026Updated last month
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 2 months ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆14Nov 15, 2023Updated 2 years ago
- A high-performance framework for solving phonon and electron Boltzmann equations☆124Jun 23, 2026Updated last week
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Jun 24, 2026Updated last week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆86May 11, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆142Apr 14, 2026Updated 2 months ago
- A tool for finding optimized SQS structures tool written in C++☆72Jun 22, 2026Updated last week
- Library for Crystal Symmetry in Rust☆75Updated this week
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Blender extensions for illustrations of phonons☆69Mar 6, 2019Updated 7 years ago
- Fermi surface generation, analysis and visualisation.☆102Updated this week
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 7 months ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆11Jul 25, 2025Updated 11 months ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆58Apr 23, 2026Updated 2 months ago