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.

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

Defect structure-searching employing chemically-guided bond distortions

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach

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.

CrystalReasoner (CrysReas) is an end-to-end LLM framework that generates crystal structures from natural language instructions through reasoning and alignment.

Materials Design library. A JavaScript/TypeScript and Python library allowing for the creation and manipulation of material structures from atoms up.

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

Bruker's TOPAS X-ray diffraction calculations parser

Genetic Lookup for Apt Substances

Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric

ExPrESS: Exabyte Property Extractor, Sourcer, Serializer. A python package allowing to extract and standardize materials data from native format for physics-based simulation engines.

A Machine Learning Python package for materials informatics.

For investigating alloys

Python tool for random atomic substitution and SQS generation in MOF-like frameworks