Minoru938/CSPML
Original implementation of CSPML
This project helps materials scientists and chemists predict stable crystal structures for new material compositions. You input a desired chemical composition, and it outputs a stable crystal structure by intelligently substituting atoms in existing templates. This is for researchers and engineers developing new materials who need to understand their atomic arrangements.
No commits in the last 6 months.
Use this if you need to rapidly predict the stable crystal structure for a given chemical composition without extensive experimental work or computationally expensive simulations.
Not ideal if you require an atomistic simulation tool to explore dynamic properties or reaction pathways, rather than just stable structures.
Stars
29
Forks
7
Language
Jupyter Notebook
License
MIT
Category
Last pushed
Dec 22, 2024
Commits (30d)
0
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