doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
☆243Mar 26, 2026Updated last week
Alternatives and similar repositories for doped
Users that are interested in doped 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☆116Mar 4, 2026Updated last month
- Defect analysis modules for pymatgen☆61Updated this week
- Dealing with slabs for first principles calculations of surfaces☆66Sep 17, 2023Updated 2 years ago
- Band structure unfolding made easy!☆61Mar 1, 2026Updated last month
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Nov 26, 2025Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Heavyweight plotting tools for ab initio calculations☆245May 7, 2025Updated 10 months ago
- 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 11 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated 2 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆53May 9, 2025Updated 10 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆84May 15, 2025Updated 10 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 3 months ago
- atomate2 is a library of computational materials science workflows☆291Updated this week
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆57Jan 17, 2026Updated 2 months ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆374Feb 19, 2026Updated last month
- A toolkit for visualizations in materials informatics.☆308Updated this week
- A code to generate atomic structure with symmetry☆360Updated this week
- Library for Crystal Symmetry in Rust☆70Mar 30, 2026Updated last week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆256Mar 28, 2026Updated last week
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- Phonon code☆471Updated this week
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆51Nov 6, 2025Updated 5 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Electronic transport properties from first-principles calculations☆158Mar 16, 2026Updated 3 weeks ago
- Python package to aid materials design and informatics☆131Updated this week
- ☆62Jul 19, 2022Updated 3 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆452Mar 2, 2026Updated last month
- A python library for calculating materials properties from the PES☆135Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆101Mar 27, 2026Updated last week
- Statistical Mechanics on Lattices☆94Mar 28, 2026Updated last week
- VASP Integrated Supporting Environment☆27Nov 10, 2025Updated 4 months ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆184Mar 23, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆79Mar 22, 2026Updated 2 weeks ago
- A simulation package of phonon-phonon interaction related properties☆160Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆188Mar 4, 2026Updated last month
- ☆16Aug 26, 2025Updated 7 months ago
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 6 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 7 years ago