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dscribe

The premium Open Source alternative to Schrodinger Suite

🎯 Best for:Scientists needing to convert atomic geometries into numerical inputs for machine learning.
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Apache-2.0License

What is dscribe?

Replaces manual feature engineering for atomic structures in machine learning workflows. It implements high-performance C++ backends for generating standard descriptors like SOAP, ACSF, and MBTR to transform 3D coordinates into ML-ready vectors.

Tech Stack
C++Chemistry & Materials

Why dscribe?

  • • Extremely fast C++ implementation
  • • Supports periodic and non-periodic systems
  • • Mathematically rigorous descriptor implementations

Limitations

  • • Requires C++ compilation during install
  • • Focuses only on descriptors, not models
  • • High memory usage for SOAP descriptors
3/5/2026
Last Update
96
Forks
15
Issues
Apache-2.0
License
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Competitor Cost
-$1,440
/ year (est. based on Schrodinger Suite)
Self-Hosted
$0
/ year
Team Size10 Users
150+
Launch Detailed Calculator
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