A Virtual Machine for computational materials science
☆94Feb 27, 2026Updated last week
Alternatives and similar repositories for quantum-mobile
Users that are interested in quantum-mobile are comparing it to the libraries listed below
Sorting:
- Implements core functions for AiiDAlab.☆16Updated this week
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Dec 28, 2023Updated 2 years ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Nov 19, 2023Updated 2 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆116Feb 27, 2026Updated last week
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- ☆20Aug 10, 2023Updated 2 years ago
- Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.☆643Feb 26, 2026Updated last week
- The official repository for the AiiDA code☆544Updated this week
- A Python library for electronic structure pre/post-processing☆202Jan 29, 2026Updated last month
- End-to-end code for predicting Curie temp. and other magnetic properties of 2D materials.☆14Aug 31, 2022Updated 3 years ago
- A general parser for VASP☆15Feb 24, 2026Updated last week
- A tool for creating and manipulating tight-binding models.☆41Mar 6, 2025Updated last year
- pyiron - an integrated development environment (IDE) for computational materials science.☆439Oct 13, 2025Updated 4 months ago
- Software to study polarization and topological properties of crystalline solids☆31Nov 15, 2024Updated last year
- Heavyweight plotting tools for ab initio calculations☆243May 7, 2025Updated 9 months ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated last year
- Python package to analyse electron density & electrostatic potential grids☆89Jan 10, 2026Updated last month
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 7 years ago
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆25Feb 26, 2026Updated last week
- Quantum Visualization Interacting Toolkit for Ab-initio Simulations☆74Updated this week
- Massively parallel software for quantum chemistry calculations☆18May 9, 2022Updated 3 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 10 months ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 3 years ago
- AiiDA tutorials web site☆24Oct 2, 2025Updated 5 months ago
- Some ongoing projects in Zhu's group☆28Mar 31, 2024Updated last year
- Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.☆174Feb 15, 2026Updated 2 weeks ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72May 20, 2025Updated 9 months ago
- A real-space DFT code☆16Dec 4, 2020Updated 5 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆22Apr 19, 2020Updated 5 years ago
- Official Repository of the Optados code☆24Nov 14, 2025Updated 3 months ago
- The official AiiDA plugin for Quantum ESPRESSO☆75Nov 28, 2025Updated 3 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆154Jan 31, 2026Updated last month
- Useful tools integrated for VASP/Wannier90 interface☆12Aug 31, 2022Updated 3 years ago
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated last year
- A toolbox for quickly build inputs and analyze results of DFT codes☆43Aug 23, 2023Updated 2 years ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago