Materials Design Python Packages

smact

Python package to aid materials design and informatics

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

rapmat

TUI tool for rapid crystal structure prediction using MLIPs

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

mat3ra-notebooks-utils

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

mat3ra-api-examples

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

esse

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

oncapintada

For the investigation of alloys

pycofbuilder

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

cgexplore

A general tool set for working with coarse-grained stk models

mattergen

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.

mattergen-module-unofficial-akashkesav

MatterGen is 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.

glas

Python module for solving the inverse design of materials

pumml

Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised positive and unlabeled (PU) machine learning to classify materials when data is incomplete and only examples of 'positive' materials are available.

teste-topologic

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.