microsoft/mattersim
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
MatterSim helps materials scientists and researchers simulate the behavior of atomic structures under varying conditions. You input an atomic structure, and it predicts properties like energy, forces, and stress across different elements, temperatures, and pressures. This is useful for computational materials scientists, chemists, and physicists who need to understand and predict material characteristics without extensive lab experiments.
520 stars. Used by 3 other packages. Actively maintained with 2 commits in the last 30 days. Available on PyPI.
Use this if you need to quickly and accurately simulate the atomic-level behavior of bulk materials, like silicon crystals, to predict their physical properties.
Not ideal if your work involves surfaces, interfaces, or properties heavily influenced by long-range interactions, as the model's accuracy is reduced for these scenarios.
Stars
520
Forks
74
Language
Jupyter Notebook
License
MIT
Category
Last pushed
Feb 25, 2026
Commits (30d)
2
Dependencies
24
Reverse dependents
3
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