A unified package for post-processing optical properties of point defects from first principles calculation.
☆11Jul 18, 2026Updated 3 weeks ago
Alternatives and similar repositories for defectpl
Users that are interested in defectpl are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generate isosurface from density data☆14May 21, 2026Updated 2 months ago
- ☆18Aug 26, 2025Updated 11 months ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 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 …☆22Apr 30, 2025Updated last year
- PLATO: Phonon LAttice TOols a place for all lattice dynamics and thermal transport related tools.☆16Oct 4, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- Building tight-binding model for generic twisted graphene☆13Aug 30, 2021Updated 4 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 7 months ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆11Jul 25, 2025Updated last year
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- Automatic search for the most stable magnetic state of a given structure☆26Feb 17, 2026Updated 5 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆53Nov 6, 2025Updated 9 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆21Jul 12, 2026Updated 3 weeks ago
- ☆13Mar 11, 2026Updated 4 months ago
- Band structure unfolding made easy!☆67Jul 6, 2026Updated last month
- Electron Density Plotter☆40Feb 6, 2025Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆29Jan 4, 2026Updated 7 months ago
- ☆13Nov 16, 2022Updated 3 years ago
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆67May 25, 2026Updated 2 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.
- 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 7 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jul 16, 2026Updated 3 weeks ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆34Oct 30, 2022Updated 3 years ago
- Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics☆15Nov 3, 2021Updated 4 years ago
- Site-Occupancy Disorder (SOD)☆58Jul 8, 2026Updated last month
- Gaussian and Lorentzian smearing of simulated spectra☆45Oct 8, 2024Updated last year
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- python workflow for GW-BSE calculation☆32Jun 16, 2023Updated 3 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- 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.
- 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
- 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
- ☆32Dec 27, 2024Updated last year
- Reproduction of CGCNN for predicting material properties☆28Updated this week
- Corrections for formation energy and eigenvalues for charged defect simulations☆15Apr 18, 2023Updated 3 years ago
- TDEP Tutorials☆38Jun 1, 2025Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆55May 9, 2025Updated last year