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Search results for python materials design

materials-design x

9 search results found

Awesome Materials Informatics ⭐ 310

Curated list of known efforts in materials informatics = modern materials science

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

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

Python package to aid materials design and informatics

Shakenbreak ⭐ 63

Defect structure-searching employing chemically-guided bond distortions

Materials Design by Monte Carlo Tree Search

Elementembeddings ⭐ 23

Python package to interact with high-dimensional representations of the chemical elements

Pytopomat ⭐ 15

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

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.

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