SINGROUP/dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
DScribe helps materials scientists and computational chemists translate atomic structures into numerical 'fingerprints.' You input atomic configurations (like a molecule or crystal), and it outputs a fixed-size numerical vector that captures the structural essence. These fingerprints are then ready for tasks like training machine learning models to predict material properties, visualizing structural relationships, or analyzing similarity between different atomic systems.
463 stars. No commits in the last 6 months.
Use this if you need to convert atomic structures into standardized numerical representations for machine learning or other computational analysis in materials science.
Not ideal if your primary goal is quantum mechanical simulations or molecular dynamics without the need for machine learning-ready structural descriptors.
Stars
463
Forks
96
Language
C++
License
Apache-2.0
Category
Last pushed
Sep 27, 2025
Commits (30d)
0
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