A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).
☆26May 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).☆80May 21, 2026Updated 2 weeks ago
- 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
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Tutorial for Wannier2022☆17Apr 6, 2026Updated 2 months ago
- 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☆20Dec 31, 2025Updated 5 months ago
- Julia package for studying electron-phonon coupling☆16Aug 18, 2025Updated 9 months ago
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated 2 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73May 20, 2025Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆119Jun 1, 2026Updated last week
- Demystify the undocumented Quantum ESPRESSO input/output☆12Jan 28, 2024Updated 2 years ago
- Band structure unfolding made easy!☆67Apr 28, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Examples for the TB2J code☆20Oct 9, 2025Updated 8 months ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆19Feb 23, 2026Updated 3 months ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 8 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36May 20, 2026Updated 2 weeks ago
- Polarisable force field for ionic liquids☆18Apr 16, 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☆10Jun 2, 2026Updated last week
- Advanced tool for Wannier interpolation and integration of k-space integrals☆117Apr 22, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- 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☆14Aug 6, 2024Updated last year
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆31Nov 14, 2023Updated 2 years ago
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 3 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 11 months ago
- AI Agents on 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.
- 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 2 months ago
- Calculating electron-phonon couplings with DFTB.☆11Apr 28, 2026Updated last month
- Basic Python libraries used by UGent's HPC group☆15Feb 24, 2026Updated 3 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 5 months ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- python interface to isotropy☆17Aug 12, 2020Updated 5 years ago