Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.
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Nov 10, 2025 - Python
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materials-design
Here are 46 public repositories matching this topic...
Curated list of known efforts in materials informatics, i.e. in modern materials science
data-science awesome materials chemistry crystallography awesome-list crystal-structure materials-science ab-initio materials-informatics materials-platform phase-diagram phase-diagrams atomistic-simulations materials-discoveries materials-design materials-genome materials-data computational-materials computational-materials-engineering
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Aug 28, 2025
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
chemistry cheminformatics molecular-structures computational-chemistry reactions materials-science molecular-evolution computational-science molecular-modeling materials-screening materials-discoveries materials-design
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Nov 5, 2025 - Python
Python package to aid materials design and informatics
python machine-learning computational-chemistry materials-science materials-informatics materials-screening materials-design
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Dec 1, 2025 - Python
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
python chemical-engineering chemical-kinetics materials-science materials-informatics catalyst materials-screening materials-design catmap
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Oct 8, 2024 - Python
Defect structure-searching employing chemically-guided bond distortions
science materials dft python3 vasp computational-chemistry ab-initio materials-informatics semiconductors symmetry-breaking distortions materials-design pymatgen point-defects structure-searching
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Nov 22, 2025 - Python
A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach
machine-learning computational-chemistry materials-science materials-informatics materials-design covalent-organic-frameworks reticular-chemistry
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Oct 2, 2025 - Python
Julia package to compute trap-assisted electron and hole capture in semiconductors
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Aug 2, 2025 - Jupyter Notebook
Python package to interact with high-dimensional representations of the chemical elements
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Dec 1, 2025 - Python
A foundational potential energy dataset for materials
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Dec 1, 2025 - Jupyter Notebook
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
machine-learning chemistry physics density-functional-theory materials-science materials-informatics materials-discoveries materials-design positive-unlabeled-learning
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Feb 21, 2024 - Python
Materials Design by Monte Carlo Tree Search
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Dec 2, 2021 - Python
An Ontology for the Materials Design Domain
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Jan 15, 2024 - CSS
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
python chemistry physics density-functional-theory materials-science materials-informatics topological-materials materials-design
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May 17, 2021 - Python
Tutorial exercises for the OPTIMADE API
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Sep 27, 2023 - Jupyter Notebook
A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com and can be deployed in standalone mode.
react threejs materials materials-science materials-informatics modeling-tool atomistic-models computer-aided-design materials-design
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Dec 1, 2025 - TypeScript
Computational experiments using SMACT for materials design
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Jul 3, 2020 - Jupyter Notebook
JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information
machine-learning materials density-functional-theory materials-science materials-informatics simulation-modeling materials-design digital-transformation materials-genome
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Nov 29, 2025 - Python
Example usage of Exabyte.io platform through its RESTful API: programmatically create materials and modeling workflows, execute simulations on the cloud, analyze data and build machine learning models
python machine-learning materials jupyter jupyter-notebook materials-science materials-informatics materials-design materials-genome exabyte-io
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Dec 2, 2025 - Jupyter Notebook
Bruker's TOPAS X-ray diffraction calculations parser
x-ray-physics x-ray-spectroscopy materials-science materials-informatics x-ray-diffraction x-ray-images materials-design
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Aug 27, 2024 - Python
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