☆16Aug 26, 2025Updated 6 months ago
Alternatives and similar repositories for pydefect_2d
Users that are interested in pydefect_2d are comparing it to the libraries listed below
Sorting:
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆66Nov 26, 2025Updated 3 months ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Nov 10, 2025Updated 3 months ago
- VASP Integrated Supporting Environment☆26Nov 10, 2025Updated 3 months ago
- ☆13Nov 16, 2022Updated 3 years 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
- Defect structure-searching employing chemically-guided bond distortions☆114Feb 10, 2026Updated 3 weeks ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- ☆31Dec 27, 2024Updated last year
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆19Oct 29, 2025Updated 4 months ago
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 2 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
- Useful scripts in Computaional Material Science.☆19Jan 26, 2026Updated last month
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Apr 18, 2023Updated 2 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Aug 16, 2019Updated 6 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆239Feb 25, 2026Updated last week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated last month
- Builds 2D heterostructures via coincidence lattice theory.☆14Nov 21, 2023Updated 2 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Aug 19, 2022Updated 3 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated last month
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 2 months ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆18Mar 7, 2021Updated 4 years ago
- A phonon irreducible representations calculator☆22Apr 11, 2024Updated last year
- Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes☆18Apr 21, 2025Updated 10 months ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 7 years ago
- Python tools for Quantum ESPRESSO☆37Oct 12, 2025Updated 4 months ago
- Scripts to calculate elastic properties from a set of strained structures☆20Jul 3, 2024Updated last year
- 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
- Massively parallel software for quantum chemistry calculations☆18May 9, 2022Updated 3 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆22Apr 19, 2020Updated 5 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- Resources and files for the advanced vampire workshop☆19Feb 6, 2026Updated last month
- ☆21Dec 19, 2024Updated last year
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- A versatile Gutzwiller solver to optimize the single Slater determinant and local many-body degrees of freedom simultaneously within the …☆16Mar 19, 2020Updated 5 years ago