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.
☆30Jan 12, 2026Updated 2 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- ☆13Nov 16, 2022Updated 3 years ago
- Defect structure-searching employing chemically-guided bond distortions☆115Mar 4, 2026Updated 3 weeks 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 10 months ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- 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.
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆66Nov 26, 2025Updated 4 months ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 7 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Sep 17, 2023Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆48May 6, 2024Updated last year
- A python library for calculating materials properties from the PES☆133Updated this week
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆50Nov 6, 2025Updated 4 months ago
- Defect analysis modules for pymatgen☆61Updated this week
- Band alignment plotting tool☆26Mar 28, 2025Updated 11 months ago
- 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.
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆240Mar 16, 2026Updated last week
- ☆62Jul 19, 2022Updated 3 years ago
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- Band structure unfolding made easy!☆61Mar 1, 2026Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆78Mar 20, 2026Updated last week
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Tools for Phono(3)py power users.☆36Oct 23, 2023Updated 2 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆84May 15, 2025Updated 10 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.
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17May 9, 2019Updated 6 years ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Apr 18, 2023Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆57Jan 17, 2026Updated 2 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Python package to analyse electron density & electrostatic potential grids☆90Jan 10, 2026Updated 2 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52May 9, 2025Updated 10 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A tool for finding optimized SQS structures tool written in C++☆66Mar 14, 2026Updated last week
- Heavyweight plotting tools for ab initio calculations☆244May 7, 2025Updated 10 months ago
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Nov 10, 2025Updated 4 months ago
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆14Jan 15, 2020Updated 6 years ago