The AiiDA ecosystem
AiiDA is more than a workflow engine — it's a growing ecosystem of tools, platforms, and community plugins that cover the full lifecycle of computational research.
Browse the ecosystem
aiida-core
The engine
The central Python framework. Provides the workflow engine, automatic provenance tracking, a plugin interface, and an ORM for managing computational data. Everything else builds on this.
Visit →Plugin registry
100+ community plugins
A curated directory of all AiiDA plugins — from simulation codes (Quantum ESPRESSO, VASP, CP2K, FLEUR, Siesta, …) to data types, schedulers, and transports. Plugins extend AiiDA via Python entry points.
Visit →Materials Cloud
Share & explore data
A web platform for open computational science. Browse curated AiiDA databases, explore provenance graphs interactively, and download reproducible datasets. Powered by AiiDA on the backend.
Visit →AiiDAlab
Web apps for workflows
A Jupyter-based platform that wraps AiiDA workflows into turn-key web applications. Researchers can run complex simulations through a graphical interface — no command line required.
Visit →aiida-workgraph
Visual workflow builder
A graph-based alternative to WorkChain for defining workflows. Build complex computational graphs with a simple Python API and an interactive GUI for visualization and debugging.
Visit →aiida-project
Manage environments
A CLI tool for creating and managing isolated AiiDA project environments. Keeps profiles, databases, and dependencies cleanly separated across different research projects.
Visit →Plugin Cutter
Bootstrap a new plugin
A Cookiecutter template that scaffolds a complete AiiDA plugin package with CI, tests, docs, and proper entry-point registration. Get a new plugin started in minutes.
Visit →AiiDA REST API
Programmatic access
A FastAPI-based REST interface to an AiiDA database. Query nodes, processes, and provenance graphs over HTTP — useful for building dashboards, frontends, or integrating with other services.
Visit →Quantum Mobile
Ready-to-use VM
A pre-configured virtual machine with AiiDA, simulation codes, and pseudopotentials pre-installed. Download, boot, and start running calculations — ideal for workshops and teaching.
Visit →Tutorials
Step-by-step guides
Hands-on tutorial materials covering AiiDA fundamentals, plugin development, and workflow design. Used at official AiiDA schools and available for self-study.
Visit →How it all connects
Start with aiida-core
Install aiida-core to get the workflow engine, provenance tracking, and the verdi CLI. This is the foundation everything else plugs into.
Add plugins for your codes
Install plugins from the registry to connect your simulation codes — Quantum ESPRESSO, VASP, CP2K, or any of 100+ others. Or use aiida-shell to wrap any executable instantly.
Connect to HPC
AiiDA natively supports SLURM, PBS, SGE, and LSF schedulers over SSH. For modern HPC centers, aiida-firecrest provides secure REST-based access.
Run & produce results
Launch calculations, orchestrate multi-step workflows, and let AiiDA handle job scheduling, error recovery, and checkpointing. Every input, output, and step is recorded in the provenance graph automatically.
Share & explore
Publish your data and provenance to Materials Cloud for the community. Use AiiDAlab to build web apps that let collaborators run workflows without touching code.