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.
Curated list of known efforts in materials informatics, i.e. in modern materials science
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Python package to aid materials design and informatics
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Defect structure-searching employing chemically-guided bond distortions
Julia package to compute trap-assisted electron and hole capture in semiconductors
Python package to interact with high-dimensional representations of the chemical elements
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.
Materials Design by Monte Carlo Tree Search
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
An Ontology for the Materials Design Domain
Tutorial exercises for the OPTIMADE API
Computational experiments using SMACT for materials design
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.
Genetic Lookup for Apt Substances
JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information
Materials Design in Javascript (made.js). A JavaScript (Node) library allowing for the creation and manipulation of material structures from atoms up on the web.
Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric
Bruker's TOPAS X-ray diffraction calculations parser
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