A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).
☆26Jul 22, 2026Updated last month
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).☆83Aug 2, 2026Updated 3 weeks ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 7 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆124Updated this week
- Tutorial for Wannier2022☆18Apr 6, 2026Updated 4 months ago
- band unfolding using quantum espresso☆12Jul 7, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years 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 7 months ago
- Julia package for studying electron-phonon coupling☆17Aug 4, 2026Updated 3 weeks 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 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
- A tool for computing k.p effective Hamiltonians with couplings to external fields including E, B, and epsilon, under given symmetry const…☆18Oct 14, 2022Updated 3 years ago
- 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.
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Band structure unfolding made easy!☆67Jul 6, 2026Updated last month
- Curatable database for experimental and theoretical data on solid materials.☆13Updated this week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36May 20, 2026Updated 3 months ago
- Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-pho…☆29Sep 14, 2020Updated 5 years ago
- Polarisable force field for ionic liquids☆20Apr 16, 2026Updated 4 months ago
- TDEP Tutorials☆38Jun 1, 2025Updated last year
- Advanced tool for Wannier interpolation and integration of k-space integrals☆122Aug 15, 2026Updated 2 weeks ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Mar 30, 2021Updated 5 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.
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- Crsytal simulation tools☆10Updated this week
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 3 years ago
- Electron-phonon averaged approximation☆11Jun 30, 2025Updated last year
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated 2 years ago
- Examples for the TB2J code☆23Oct 9, 2025Updated 10 months ago
- Interfacial Phonon code☆29Jul 31, 2022Updated 4 years ago
- ☆23Jun 2, 2024Updated 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.
- Calculating electron-phonon couplings with DFTB.☆11Jul 1, 2026Updated last month
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated last year
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 8 months ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆17Feb 11, 2021Updated 5 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆34Jun 18, 2026Updated 2 months ago
- A module for ASE for elastic constants calculation.☆49Jan 5, 2026Updated 7 months ago