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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.43 repositories
🖱️ automation software
For example, hardware-software interfaces, fiducial marker systems, and macro recorder software.66 repositories
💻 code development
Repositories related to code development.107 repositories
🤖 computer vision
Image-based computer vision repositories, e.g. generative models, super-resolution tasks, image classification.51 repositories
📖 documentation
Automatic generation, presentation, and other items related to creating good documentation.45 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.33 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.158 repositories
🦾 low-cost automation
Automation repositories for low-cost hardware. E.g. sensors, adapters, robotics.152 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.140 repositories
🤩 materials generative models
Generative models applied to the generation of e.g. crystal structures, polymers, or chemical formulas. Additionally, crystal structure prediction.46 repositories
🔤 materials NLP
Materials natural language processing. For example, text-mining algorithms and text-based featurization.68 repositories
🧪 materials synthesis
Materials informatics codebases related to materials synthesis. For example, text-mined synthesis recipes and predictive models.52 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.27 repositories
⌬ molecule predictions
Predict molecular properties using e.g. SMILES string.147 repositories
🔤 natural language processing
Repositories related to NLP, such as OpenAI, large language models, and text completion/generation.31 repositories
➿ optimization and tuning
Deployable or adaptable optimization models, including (many) Bayesian inference, acquisition functions, surrogate models, genetic algorithms, and more.228 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).84 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.129 repositories
📝 scientific publishing
Codebases meant to enhance the workflow for scientific publishing. For example, enhancements to LaTeX workflows.94 repositories
💎 structural predictions
Structure-based materials informatic prediction models (e.g. use CIF files to predict material properties).124 repositories
☯️ symbolic regression
Includes both general machine learning frameworks and materials science applications.8 repositories
🍪 templates
Template repositories, especially for Python.18 repositories
🌌 visualization
Visualization tools, whether specific to materials informatics or not.30 repositories
Starred repositories
Materials Science Understanding Large Language Model
Your GitHub themed plastic pal, who's fun to be with.
A simple, robust and flexible just-in-time job management framework in Python.
Python module to control LEDs, AE, and other UVC controls for the Dino Lite USB microscopes
⛰️ PrexSyn: Efficient and Programmable Exploration of Synthesizable Chemical Space
SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table https://pubs.acs.org/doi/10.1021/acs.jpclett.5c02456
A pure-python PDF library capable of splitting, merging, cropping, and transforming the pages of PDF files
Create Open XML PowerPoint documents in Python
Create and modify Word documents with Python
APT Ninja is an image-based tool for cluster analysis of Atom Probe Tomography data. It slices 3D datasets into 2D sections, segments clusters in each slice, and reconstructs them in 3D. This enabl…
GBOpt is a Python package for creating, manipulating, and optimizing bicrystal grain boundary structures through configurable global optimization workflows. It uses a modular architecture, with sep…
🌐 Make websites accessible for AI agents. Automate tasks online with ease.
Benchmark for generative models for materials
Benchmarking different LLM approaches for Bayesian optimization
GitHub Copilot CLI brings the power of Copilot coding agent directly to your terminal.
MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning
