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WMD-group
smact

Python package to aid materials design and informatics

46K 133 31
milevevvvv
rapmat

TUI tool for rapid crystal structure prediction using MLIPs

12K 3 0
SMTG-Bham
shakenbreak

Defect structure-searching employing chemically-guided bond distortions

10K 121 24
Exabyte-io
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

10K 7 5
lukasturcani
stk

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

7K 284 53
seixas-research
oncapintada

For the investigation of alloys

5K 2 0
Exabyte-io
esse

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

3K 7 4
lipelopesoliveira
pycofbuilder

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

829 64 6
microsoft
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.

425 2K 320
andrewtarzia
cgexplore

No description available

270 1 1
drcassar
glas

Python module for solving the inverse design of materials

162 6 2
microsoft
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.

155 2K 320
ncfrey
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.

144 37 13
ncfrey
teste-topologic

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

1 30 12
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