/tools/SMACT

SMACT

WMD-group/SMACT

128 stars28 forksPythonWebsiteAdded February 4, 2026
summary

SMACT is a Python package designed for materials design and informatics, focusing on rapid screening of hypothetical materials and predicting their properties. It utilizes data about chemical elements to facilitate the generation and optimization of compositions, making it a valuable resource in computational chemistry.

description

Python package to aid materials design and informatics

topics

materials-sciencematerials-informaticsmaterials-screeningmaterials-designmachine-learningpythoncomputational-chemistry

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