The official repository for the AiiDA code
☆560Apr 8, 2026Updated this week
Alternatives and similar repositories for aiida-core
Users that are interested in aiida-core 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 official AiiDA plugin for Quantum ESPRESSO☆77Apr 1, 2026Updated last week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆56Jan 9, 2026Updated 3 months ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 3 years ago
- A plugin to AiiDA for running simulations with VASP☆60Apr 6, 2026Updated last week
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Apr 6, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Find plugins for AiiDA☆20Updated this week
- The official AiiDA plugin for Phonopy☆21Mar 23, 2026Updated 3 weeks ago
- AiiDA plugin that makes running shell commands easy.☆17Jan 14, 2026Updated 3 months ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆23Feb 5, 2026Updated 2 months ago
- LAMMPS plugin for AiiDA☆28Apr 6, 2026Updated last week
- An implementation of an efficient "object store" (actually, a key-value store) writing files on disk and not requiring a running server☆16Apr 6, 2026Updated last week
- A Virtual Machine for computational materials science☆95Mar 27, 2026Updated 2 weeks ago
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆26Mar 2, 2026Updated last month
- AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calcula…☆15Apr 1, 2026Updated last week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- AiiDAlab App for Quantum ESPRESSO☆27Apr 6, 2026Updated last week
- Python tools for Quantum ESPRESSO☆39Updated this week
- Domain specific library for electronic structure calculations☆163Apr 2, 2026Updated last week
- Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time☆10Jan 10, 2025Updated last year
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- Post-processing toolkit for electronic structure calculations☆18Mar 17, 2026Updated 3 weeks ago
- AiiDA Web API for data queries and workflow management.☆12Feb 11, 2026Updated 2 months ago
- ☆17May 29, 2024Updated last year
- The Fireworks Workflow Management Repo.☆424Apr 3, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Specification of a common REST API for access to materials databases☆105Feb 6, 2026Updated 2 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆463Sep 27, 2025Updated 6 months ago
- Implements core functions for AiiDAlab.☆16Updated this week
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆501Mar 24, 2026Updated 3 weeks ago
- C library for finding and handling crystal symmetries☆360Dec 28, 2025Updated 3 months ago
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated last year
- Derivative structure enumeration library☆82Nov 16, 2024Updated last year
- A simple, robust and flexible just-in-time job management framework in Python.☆181Apr 6, 2026Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆350Feb 6, 2026Updated 2 months ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,850Updated this week
- Tools for implementing and consuming OPTIMADE APIs in Python☆89Apr 6, 2026Updated last week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆390Mar 31, 2026Updated 2 weeks ago
- pyiron - an integrated development environment (IDE) for computational materials science.☆443Oct 13, 2025Updated 6 months ago
- A library of ultrasoft and PAW pseudopotentials☆97Sep 16, 2022Updated 3 years ago
- plug-n-play black box optimizer for high-throughput computing☆52Mar 8, 2023Updated 3 years ago
- Dealing with slabs for first principles calculations of surfaces☆66Sep 17, 2023Updated 2 years ago