CederGroupHub/s4
Solid-state synthesis science analyzer. Thermo, features, ML, and more.
This tool helps materials scientists and chemists understand and predict solid-state synthesis reactions. It takes chemical formulas and reaction conditions as input, then calculates thermodynamic properties like formation energies, and can also simulate the step-by-step chemical reactions that occur. The output includes detailed reaction pathways and features useful for predicting synthesis outcomes, making it valuable for researchers designing new materials.
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Use this if you are a materials scientist or chemist working with solid-state synthesis and need to understand reaction thermodynamics, decompose complex reactions into intermediates, or generate features for machine learning models predicting synthesis conditions.
Not ideal if you are working with solution-phase reactions or require only experimental thermodynamic data without any computational interpolation.
Stars
26
Forks
7
Language
Jupyter Notebook
License
MIT
Category
Last pushed
Sep 01, 2022
Commits (30d)
0
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