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31 repositories

pyfactxx
Public
Python bindings for upgraded FaCT++ description logic reasoner
semantic-web owl ontology
semantic-web owl ontology rdflib ontologies reasoner description-logics owl2 owlapi reasoner-benchmark
Java
•4•29•1•5•Updated Apr 2, 2026Apr 2, 2026
aiida-crystal-dft
Public
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
quantum-chemistry aiida atomistic-simulations
quantum-chemistry aiida atomistic-simulations aiida-plugin
Python
•
MIT License
•4•3•17•1•Updated Mar 25, 2026Mar 25, 2026
awesome-materials-informatics
Public
Curated list of known efforts in materials informatics, i.e. in modern materials science
data-science awesome materials
data-science awesome materials chemistry crystallography awesome-list crystal-structure materials-science ab-initio materials-informatics
106•500•0•0•Updated Mar 24, 2026Mar 24, 2026
yascheduler
Public
Yet another cloud computing scheduler for the high-throughput cloud scientific simulations
python azure scheduler
python azure scheduler materials-science ab-initio materials-informatics upscale hetzner queues azure-cloud-services
Python
•
MIT License
•5•5•21•1•Updated Mar 5, 2026Mar 5, 2026
ml-selection
Public
Python
•
MIT License
•0•0•0•0•Updated Feb 24, 2026Feb 24, 2026
svelte-spectre-storybook
Public
Demo website of our GUI kit *svelte-spectre*
1•0•0•0•Updated Jan 10, 2026Jan 10, 2026
cifplayer
Public
Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats
threejs cifs crystallography
threejs cifs crystallography cif crystal-structure symmetry poscar optimade
TypeScript
•
MIT License
•9•28•6•2•Updated Jan 9, 2026Jan 9, 2026
optimade.science
Public
A "sky-scanner" Optimade browser-only GUI
materials-science materials-informatics materials-platform
materials-science materials-informatics materials-platform materials-genome materials-data computational-materials computational-materials-engineering optimade
Svelte
•
MIT License
•5•10•7•0•Updated Nov 4, 2025Nov 4, 2025
pycrystal
Public
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
crystal first-principles crystallography
crystal first-principles crystallography gaussian computational-chemistry crystal-structure materials-science atomistic-simulations abinitio-simulations abinitio
Python
•
Other
•1•11•6•0•Updated Aug 28, 2025Aug 28, 2025
svelte-spectre
Public
UI-kit based on *spectre.css* and powered by *svelte*
Svelte
•
BSD 3-Clause "New" or "Revised" License
•5•0•0•0•Updated Jul 8, 2025Jul 8, 2025
aiida-dummy
Public
AiiDA plugin for Dummy engine in Yascheduler
aiida aiida-plugin aiida-plugins
aiida aiida-plugin aiida-plugins aiida-framework
Python
•
MIT License
•3•1•0•0•Updated Jun 4, 2025Jun 4, 2025
metis-bff
Public archive
Backend-for-frontend for Metis
JavaScript
•
BSD 3-Clause "New" or "Revised" License
•5•0•0•0•Updated Jun 3, 2025Jun 3, 2025
metis-backend
Public archive
Scientific server implementation for the cloud environment
Python
•
BSD 3-Clause "New" or "Revised" License
•4•0•0•0•Updated Jun 3, 2025Jun 3, 2025
metis-gui
Public archive
Modular standalone fat-client GUI for X-ray diffraction data simulations, analysis, and sharing
Svelte
•
BSD 3-Clause "New" or "Revised" License
•5•0•0•0•Updated Jun 3, 2025Jun 3, 2025
sql_visualization
Public
Generate entity-relationship diagrams from PostgreSQL by PlantUML, DBML-renderer, ERAlchemy, etc.
Python
•1•2•0•0•Updated May 19, 2025May 19, 2025
ml-playground
Public archive
Jupyter Notebook
•
MIT License
•0•3•1•0•Updated Jan 17, 2025Jan 17, 2025
metis-client
Public archive
Metis infrastructure API client in Python
Python
•
BSD 3-Clause "New" or "Revised" License
•1•3•3•1•Updated Jan 14, 2025Jan 14, 2025
chemdoodle-optimade-app
Public
Example Optimade integration of the iChemLabs visualizer
cif chemdoodle optimade
cif chemdoodle optimade optimade-api
JavaScript
•
GNU General Public License v3.0
•0•2•0•0•Updated Jul 22, 2024Jul 22, 2024
pytopas
Public archive
Bruker's TOPAS X-ray diffraction calculations parser
Python
•
BSD 3-Clause "New" or "Revised" License
•2•0•0•0•Updated Apr 16, 2024Apr 16, 2024
OWL2Vec-Star
Public
Embedding OWL ontologies
Python
•
Apache License 2.0
•32•0•0•0•Updated Apr 2, 2024Apr 2, 2024
quantum_esperanto
Public archive
Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package
material-design materials dft
material-design materials dft vasp materials-science ab-initio materials-informatics xml-files
Cython
•
MIT License
•1•5•8•0•Updated Feb 28, 2024Feb 28, 2024
dummy-engine
Public
Sample scientific simulation engine working as a black box
cplusplus dummy
cplusplus dummy
C++
•
BSD 3-Clause "New" or "Revised" License
•1•0•1•2•Updated Oct 11, 2023Oct 11, 2023
metis.science
Public archive
Metis promo website built on the Metis GUI kit *svelte-spectre*
Svelte
•
BSD 3-Clause "New" or "Revised" License
•2•0•0•10•Updated Sep 23, 2023Sep 23, 2023
optimade-client
Public
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
materials chemoinformatics materials-science
materials chemoinformatics materials-science materials-informatics materials-platform materials-discoveries materials-design materials-genome optimade materials-discovery
TypeScript
•
MIT License
•1•5•4•3•Updated Jul 19, 2023Jul 19, 2023
tilde
Public archive
Materials informatics framework for ab initio data repositories
materials vasp crystallography
materials vasp crystallography crystal-structure materials-science ab-initio materials-informatics quantum-espresso
Python
•
MIT License
•4•18•0•0•Updated Aug 16, 2022Aug 16, 2022
jsmol-optimade-app
Public
Example Optimade integration of the JSMol visualizer
cif jmol jsmol
cif jmol jsmol optimade optimade-api
JavaScript
•
GNU Lesser General Public License v3.0
•0•1•0•0•Updated May 25, 2022May 25, 2022
docker-aiida-crystal
Public archive
A docker-compose multicontainer AiiDA setup for CRYSTAL17 code (inspired by docker-aiida-qepw).
TSQL
•0•0•0•0•Updated Jul 27, 2020Jul 27, 2020
optimade.providers
Public
Curated list of the OPTIMADE providers
0•1•0•0•Updated Jun 10, 2020Jun 10, 2020
berlinium
Public archive
Websockets GUI for the Tilde materials simulations database
HTML
•
MIT License
•0•1•0•0•Updated Aug 27, 2019Aug 27, 2019
simple-k-means-visualization
Public archive
K-means clustering visualization for ab initio materials data
HTML
•0•2•0•0•Updated Feb 9, 2016Feb 9, 2016

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31 repositories

pyfactxx

aiida-crystal-dft

awesome-materials-informatics

yascheduler

ml-selection

svelte-spectre-storybook

cifplayer

optimade.science

pycrystal

svelte-spectre

aiida-dummy

metis-bff

metis-backend

metis-gui

sql_visualization

ml-playground

metis-client

chemdoodle-optimade-app

pytopas

OWL2Vec-Star

quantum_esperanto

dummy-engine

metis.science

optimade-client

tilde

jsmol-optimade-app

docker-aiida-crystal

optimade.providers

berlinium

simple-k-means-visualization

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Repositories list

31 repositories