AI boosted Q-robot for VASP daily processing.
☆15Jul 18, 2026Updated this week
Alternatives and similar repositories for qrob
Users that are interested in qrob are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Jun 24, 2026Updated 3 weeks ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- Automation of VASP DFT workflows with ASE - application scripts☆23May 24, 2023Updated 3 years ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆16Apr 16, 2026Updated 3 months ago
- Python package for Moiré EXciton calculations☆16Aug 22, 2025Updated 10 months ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG …☆168Updated this week
- Defect analysis modules for pymatgen☆67Updated this week
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 3 years ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Aug 23, 2021Updated 4 years ago
- ☆32Dec 27, 2024Updated last year
- ☆28Apr 21, 2026Updated 3 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials…☆25Jun 18, 2026Updated last month
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- A set of tools and structures for modelling perovskite polytypes☆13Jun 18, 2023Updated 3 years ago
- A VASP calculation monitor. Written in Rust☆32Mar 30, 2026Updated 3 months ago
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- A cellular automaton for simulation solid state reactions☆17Jul 13, 2026Updated last week
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 5 years ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆15Jan 2, 2022Updated 4 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆13Apr 2, 2026Updated 3 months ago
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆15Updated this week
- SPaMD (Scalable Parallel Materials/Molecular Design/Dynamics Studio) is an integrated software platform developed by the research group o…☆30Apr 29, 2025Updated last year
- Agent skills to run computational-chemistry tasks, used in OpenClaw☆108Jul 13, 2026Updated last week
- Benchmarking Large Language Models for Materials Science Tools☆16Sep 18, 2025Updated 10 months ago
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 5 months ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆15Updated this week
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 7 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Export Eigenvectors from Phonopy format to VESTA☆54Dec 24, 2024Updated last year
- Graph-based Deep Learning of Polycrystals☆19Nov 12, 2022Updated 3 years ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 8 months ago
- Development of DFT-trained machine-learning interatomic potentials for lithium niobate, with applications to large-scale MD simulations i…☆15Apr 5, 2026Updated 3 months ago
- Modification for LuaCsForBarotrauma that improves performence.☆18Jun 19, 2026Updated last month
- python workflow for GW-BSE calculation☆31Jun 16, 2023Updated 3 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Sep 8, 2024Updated last year