#
Lists (32)
⚛️ composition predictions
Composition-based materials informatics models (i.e. use chemical formulas as inputs to predict properties).81 repositories
🏋️ materials benchmarks
Benchmarking algorithms or codebases for materials informatics.41 repositories
🖱️ automation software
For example, hardware-software interfaces, fiducial marker systems, and macro recorder software.63 repositories
💻 code development
Repositories related to code development.103 repositories
🤖 computer vision
Image-based computer vision repositories, e.g. generative models, super-resolution tasks, image classification.48 repositories
📖 documentation
Automatic generation, presentation, and other items related to creating good documentation.43 repositories
🔮 future
Codebases that would be interesting to implement or adapt as part of future projects.37 repositories
🌏 grain boundaries
Codebases related to grain boundary studies: predictive models, simulations, etc.32 repositories
📷 image predictions
Codebases related to using microstructural images and other spatial data to predict materials properties.27 repositories
🎡 invariance
Algorithms related to invariance, e.g. 3D special Euclidean (SE(3)) networks.13 repositories
🏭 lab automation
Codebases related to laboratory automation, such as automatic control and logging of experimental hardware.154 repositories
🦾 low-cost automation
Automation repositories for low-cost hardware. E.g. sensors, adapters, robotics.150 repositories
🤖 machine learning (general)
Codebases related to machine learning in general. For example beginner guides or informational repositories.196 repositories
🎨 machine learning (generative)
Generative machine learning models, e.g. VAEs, GANs, and guided diffusion models.40 repositories
📕 materials databases
Code related to accessing materials databases. For example, API clients.61 repositories
⛵ materials discovery
Materials informatics codebases geared towards discovering novel and/or high-performing materials.136 repositories
🤩 materials generative models
Generative models applied to the generation of e.g. crystal structures, polymers, or chemical formulas. Additionally, crystal structure prediction.44 repositories
🔤 materials NLP
Materials natural language processing. For example, text-mining algorithms and text-based featurization.66 repositories
🧪 materials synthesis
Materials informatics codebases related to materials synthesis. For example, text-mined synthesis recipes and predictive models.48 repositories
🍎 materials teaching
Focus on materials informatics pedagogy, including teaching, tutorials, summer schools, etc. Also includes chem informatics and selected general ML.64 repositories
⛰️ microstructure informatics
Alloys, microstructures, grain boundaries, and more.23 repositories
⌬ molecule predictions
Predict molecular properties using e.g. SMILES string.143 repositories
🔤 natural language processing
Repositories related to NLP, such as OpenAI, large language models, and text completion/generation.29 repositories
➿ optimization and tuning
Deployable or adaptable optimization models, including (many) Bayesian inference, acquisition functions, surrogate models, genetic algorithms, and more.223 repositories
🥇 optimization benchmarks
Materials and non-materials optimization benchmarking frameworks. Compare the performance of optimizers (especially adaptive design algorithms) on functions.18 repositories
💻 physics-based simulations
Materials informatics tools to evaluate properties using physics-based models. For example, density functional theory (DFT).82 repositories
🐍 python enhancements
Non-domain-specific codebases that can be incorporated into materials informatics models to enhance the code, make it more user-friendly, etc.128 repositories
📝 scientific publishing
Codebases meant to enhance the workflow for scientific publishing. For example, enhancements to LaTeX workflows.92 repositories
💎 structural predictions
Structure-based materials informatic prediction models (e.g. use CIF files to predict material properties).121 repositories
☯️ symbolic regression
Includes both general machine learning frameworks and materials science applications.8 repositories
🍪 templates
Template repositories, especially for Python.16 repositories
🌌 visualization
Visualization tools, whether specific to materials informatics or not.30 repositories
Starred repositories
open Multi-View Stereo reconstruction library
A python frontend for solid modelling that compiles to OpenSCAD
PyDescriptorC* is a python-based molecular descriptor calculator.
2
Updated Nov 9, 2025
🔥 Open Source Perplexity like AI search engine with real-time citations, streaming responses, and live data powered by Firecrawl
🔥 Official Firecrawl MCP Server - Adds powerful web scraping and search to Cursor, Claude and any other LLM clients.
🔥 The Web Data API for AI - Turn entire websites into LLM-ready markdown or structured data
Protein-Ligand Benchmark Dataset for Free Energy Calculations
DARA: Data-driven automated Rietveld analysis for powder XRD phase search and refinement
ATHENA (Automatically Tracking Hands Expertly with No Annotations) is a Python-based toolbox designed to process multi-camera video recordings, extract 2D and 3D body and hand landmarks using Media…
Synthetic Accessibility via Fragment Assembly Generation
MCP server for Shopify api, usable on mcp hosts such as Claude and Cursor
A community driven registry service for Model Context Protocol (MCP) servers.
An intelligent AI assistant that converts natural language problem descriptions into ready-to-run Bayesian optimization code
Python wrapper for the Admiral Instrument Squidstat library
OpenSCAD language support for VSCode
Langflow is a powerful tool for building and deploying AI-powered agents and workflows.
Artificially Intelligent Laboratory Assistant
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
Official implementation of "AnyPlace: Learning Generalized Object Placement for Robot Manipulation"
Digital Twin for Robotics-Assisted Chemistry Lab Automation
Devin's attempt at creating an OpenSCAD MCP Server that takes a user prompt and generates a preview image and 3d file.
OpenSCAD - The Programmers Solid 3D CAD Modeller
Community-contributed instructions, prompts, and configurations to help you make the most of GitHub Copilot.
Official Implementation of our Paper "Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space" (ICLR 2025)
6
Updated Feb 28, 2025
A ROS wrapper of the AprilTag 3 visual fiducial detector
Molecular Descriptors with Actively Identified Subsets
A Python toolkit/library for reality-centric machine/deep learning and data mining on partially-observed time series, including SOTA neural network models for scientific analysis tasks of imputatio…