Defect structure-searching employing chemically-guided bond distortions
☆121Apr 22, 2026Updated last week
Alternatives and similar repositories for ShakeNBreak
Users that are interested in ShakeNBreak are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆251Updated this week
- Band structure unfolding made easy!☆63Updated this week
- Dealing with slabs for first principles calculations of surfaces☆68Sep 17, 2023Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆66Apr 14, 2026Updated 2 weeks ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆32Jan 12, 2026Updated 3 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- 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
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆54May 9, 2025Updated 11 months ago
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- ☆13Nov 16, 2022Updated 3 years ago
- Defect analysis modules for pymatgen☆63Apr 27, 2026Updated last week
- Heavyweight plotting tools for ab initio calculations☆246Apr 9, 2026Updated 3 weeks ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆85May 15, 2025Updated 11 months ago
- Electronic transport properties from first-principles calculations☆159Apr 27, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆62Jul 19, 2022Updated 3 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- VASP Convergence Testing (for Energy & Dielectric Constants)☆57Nov 11, 2025Updated 5 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 4 months ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆57Apr 23, 2026Updated last week
- Implementation for computing nonradiative recombination rates in semiconductors☆51Nov 6, 2025Updated 5 months ago
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- Fermi surface generation, analysis and visualisation.☆101Apr 2, 2026Updated last month
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆17Aug 26, 2025Updated 8 months ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Band alignment plotting tool☆26Mar 28, 2025Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆114Mar 31, 2026Updated last month
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆49May 6, 2024Updated last year
- atomate2 is a library of computational materials science workflows☆298Apr 28, 2026Updated last week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Library for Crystal Symmetry in Rust☆71Updated this week
- A tool for finding optimized SQS structures tool written in C++☆70Apr 22, 2026Updated last week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 6 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆15Apr 27, 2026Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆51Apr 24, 2026Updated last week
- Tools for Phono(3)py power users.☆37Oct 23, 2023Updated 2 years ago
- A python library for calculating materials properties from the PES☆140Updated this week
- ☆28Apr 21, 2026Updated 2 weeks ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago