Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.
☆27Apr 13, 2026Updated last month
Alternatives and similar repositories for aiida-workgraph
Users that are interested in aiida-workgraph are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆24May 8, 2026Updated 2 weeks ago
- AiiDAlab App for Quantum ESPRESSO☆29Updated this week
- AiiDA plugin that makes running shell commands easy.☆17Updated this week
- Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.☆13May 29, 2022Updated 3 years ago
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Implements core functions for AiiDAlab.☆16Updated this week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆57Jan 9, 2026Updated 4 months ago
- Python toolkit for molecular dynamics analysis☆35Apr 29, 2026Updated 3 weeks ago
- The official AiiDA plugin for Quantum ESPRESSO☆81May 13, 2026Updated last week
- Crystallographic files of common materials, elements, oxides, for visualization in Avogadro☆20Apr 1, 2026Updated last month
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆13Updated this week
- High-throughput workflows to calculate surface energies of solids.☆12Jun 24, 2024Updated last year
- A Multi-objective Multi-fidelity acquisition function for Bayesian optimization based on EHVI method.☆14May 18, 2022Updated 4 years ago
- Registry for BIG-MAP apps and codes. Find the apps☆10Updated this 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.
- Recipes for software stacks on Alps vClusters.☆15Updated this week
- A brain for self-driving laboratories☆50May 21, 2025Updated last year
- The official repository for the AiiDA code☆564May 16, 2026Updated last week
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Apr 6, 2026Updated last month
- An implementation of an efficient "object store" (actually, a key-value store) writing files on disk and not requiring a running server☆16May 4, 2026Updated 2 weeks 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 last year
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆49Updated this week
- LAMMPS plugin for AiiDA☆29Updated this week
- This is material to complement the FutureLearn MOOC on "Defensive programming and debugging", as well as for training purposes.☆14May 8, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- A demonstration with examples of setting up an input device with custom key mappings or functions using udev☆10Aug 22, 2018Updated 7 years ago
- Multipurpose ab initio MD program.☆12Updated this week
- Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).☆17Jul 15, 2023Updated 2 years ago
- Python module for drawing and rendering beautiful atoms and molecules using Blender.☆191Dec 9, 2025Updated 5 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆54Updated this week
- ☆17May 29, 2024Updated last year
- machine learning interatomic potentials aiida plugin☆25Apr 24, 2026Updated last month
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- AiiDA Web API for data queries and workflow management.☆12May 16, 2026Updated last week
- ☆23Dec 10, 2024Updated last year
- The next generation of webapp-i18n, starting in April 2015, that uses git-bigfile to avoid storing large resources.☆15Feb 26, 2021Updated 5 years ago
- python enhancements of ase.calculators.vasp☆28Jun 3, 2016Updated 9 years ago
- CP2K containers☆17Aug 19, 2025Updated 9 months ago
- train and use graph-based ML models of potential energy surfaces☆123May 7, 2026Updated 2 weeks ago
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Apr 13, 2026Updated last month