The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
☆106Aug 4, 2024Updated last year
Alternatives and similar repositories for supercell
Users that are interested in supercell are comparing it to the libraries listed below
Sorting:
- Derivative structure enumeration library☆82Nov 16, 2024Updated last year
- Site-Occupation Disorder☆49Apr 6, 2025Updated 11 months ago
- A module for ASE for elastic constants calculation.☆47Jan 5, 2026Updated 2 months ago
- Heavyweight plotting tools for ab initio calculations☆243May 7, 2025Updated 10 months ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- A general parser for VASP☆15Updated this week
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- ☆62Jul 19, 2022Updated 3 years ago
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆124Nov 13, 2023Updated 2 years ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Dec 28, 2023Updated 2 years ago
- A code for generating irreducible site-occupancy configurations☆53Dec 19, 2023Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 5 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Mar 10, 2026Updated last week
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- A tool for finding optimized SQS structures tool written in C++☆65Updated this week
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated last month
- Ab initio simulator for thermal transport and lattice anharmonicity☆186Mar 4, 2026Updated 2 weeks ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- 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
- A Python suite for manipulating VASP input and output☆49Nov 6, 2025Updated 4 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆155Jan 31, 2026Updated last month
- ☆12Feb 28, 2020Updated 6 years ago
- A Python library for electronic structure pre/post-processing☆204Jan 29, 2026Updated last month
- A code to generate atomic structure with symmetry☆360Mar 6, 2026Updated 2 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆135Mar 2, 2026Updated 2 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆137Oct 2, 2025Updated 5 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆240Mar 6, 2026Updated 2 weeks ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆84May 15, 2025Updated 10 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆71Mar 15, 2024Updated 2 years ago
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆275Feb 2, 2026Updated last month
- A tool for calculating distortion parameters in coordination complexes.☆18Jan 23, 2026Updated last month
- Electronic transport properties from first-principles calculations☆158Updated this week
- A Basic Symmetry Module (Python)☆17Feb 21, 2026Updated 3 weeks ago
- 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
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- The TurboGAP code☆21Mar 13, 2026Updated last week
- This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical prop…☆11Oct 31, 2024Updated last year
- Visualizations☆14Jan 10, 2022Updated 4 years ago