A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).
☆25Mar 25, 2026Updated 2 weeks ago
Alternatives and similar repositories for CellConstructor
Users that are interested in CellConstructor are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆74Mar 30, 2026Updated last week
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 6 years ago
- band unfolding using quantum espresso☆12Jul 7, 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
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Tutorial for Wannier2022☆16Updated this week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 3 months ago
- Julia package for studying electron-phonon coupling☆16Aug 18, 2025Updated 7 months ago
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆104Mar 31, 2026Updated last week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73May 20, 2025Updated 10 months ago
- Band structure unfolding made easy!☆62Mar 1, 2026Updated last month
- Demystify the undocumented Quantum ESPRESSO input/output☆12Jan 28, 2024Updated 2 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.
- Examples for the TB2J code☆20Oct 9, 2025Updated 6 months ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆18Feb 23, 2026Updated last month
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 6 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 6 months ago
- Polarisable force field for ionic liquids☆17Feb 11, 2026Updated last month
- Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-pho…☆28Sep 14, 2020Updated 5 years ago
- Crsytal simulation tools☆10Updated this week
- Advanced tool for Wannier interpolation and integration of k-space integrals☆116Updated this 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.
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Mar 30, 2021Updated 5 years ago
- Tutorial files for alamode☆13Aug 6, 2024Updated last year
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆29Nov 14, 2023Updated 2 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 2 years ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- Interfacial Phonon code☆28Jul 31, 2022Updated 3 years ago
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated 9 months ago
- 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.
- Program for revealing non-covalent interactions☆36Oct 21, 2022Updated 3 years ago
- Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions☆14Mar 12, 2026Updated 3 weeks ago
- Calculating electron-phonon couplings with DFTB.☆10Apr 1, 2026Updated last week
- Basic Python libraries used by UGent's HPC group☆15Feb 24, 2026Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 3 months ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- python interface to isotropy☆15Aug 12, 2020Updated 5 years ago