Search Packages

smact

Python package to aid materials design and informatics

rapmat

TUI tool for rapid crystal structure prediction using MLIPs

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.

oncapintada

For the investigation of alloys

esse

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

pycofbuilder

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

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.

cgexplore

No description available

glas

Python module for solving the inverse design of materials

mattergen

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.

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.