☆62Jul 19, 2022Updated 3 years ago
Alternatives and similar repositories for pycdt
Users that are interested in pycdt are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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
- 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
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 7 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 11 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆31Jan 12, 2026Updated 2 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆116Mar 4, 2026Updated last month
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆85May 15, 2025Updated 10 months ago
- A Python suite for manipulating VASP input and output☆51Mar 28, 2026Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆244Apr 3, 2026Updated last week
- Dealing with slabs for first principles calculations of surfaces☆66Sep 17, 2023Updated 2 years ago
- Heavyweight plotting tools for ab initio calculations☆245May 7, 2025Updated 11 months ago
- ☆19May 30, 2019Updated 6 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆277Updated this week
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆108Aug 4, 2024Updated last year
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Nov 10, 2025Updated 5 months ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆106Apr 13, 2021Updated 4 years ago
- A Python library for electronic structure pre/post-processing☆206Jan 29, 2026Updated 2 months ago
- Site-Occupancy Disorder (SOD)☆49Mar 31, 2026Updated last week
- ☆13Feb 11, 2026Updated last month
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years 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 Python 3 script to visualise atomic displacement using the Vesta file format☆23Apr 19, 2020Updated 5 years ago
- 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
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆57Jan 17, 2026Updated 2 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆57Nov 11, 2025Updated 4 months ago
- ☆16Aug 26, 2025Updated 7 months ago
- Python package to analyse electron density & electrostatic potential grids☆90Jan 10, 2026Updated 2 months ago
- Phonon anharmonicity analysis from molecular dynamics☆137Updated this week
- Utilities for ab initio modeling suite CRYSTAL, developed in Turin University☆11Aug 28, 2025Updated 7 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.
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- A physics computational framework for python and ipython☆39Jul 11, 2025Updated 8 months ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated last year
- 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
- band plot using python matplotlib☆182Oct 30, 2024Updated last year
- Defect analysis modules for pymatgen☆62Updated this week
- Blender extensions for illustrations of phonons☆69Mar 6, 2019Updated 7 years ago