Materials Design Python Packages

smact

Python package to aid materials design and informatics

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

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

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

Mat3ra notebooks utilities.

rapmat

TUI tool for rapid crystal structure prediction using MLIPs

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 sturcture creation based on the reticular approach.

cgexplore

No description available

mattergen-module-unofficial-akashkesav

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

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.

pumml

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.

glas

Python module for solving the inverse design of materials

teste-topologic

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