chemprop
by chempropMessage Passing Neural Networks for Molecule Property Prediction
In simple words: VASPy is a tool made for people who build software, for studying molecules and chemical reactions. It is completely free and open source — its code is public on GitHub, where 303 people have bookmarked it as worth using.
💡 A real-life example: An engineering student draws an exact 3D design of a machine part in a tool like this before anything is built in real life.
RepoEasy wrote this simple explanation from the project's public data — its category, topics and description — so a beginner can understand it before downloading anything. For exact technical details, the project's own README (linked below) is the final word.
Manipulating VASP files with Python.
This is the project's own description from GitHub — we show it as-is rather than inventing details.
This project is listed under Chemistry in Science & Engineering, a category made for students, researchers, engineers and curious minds.
Do I need coding knowledge? Coding Knowledge Recommended. (Estimate based on project type: A developer tool/library — setup usually follows the README with basic coding skills. Always confirm from the repo's README.)
The source code is released under the MIT license. Open-source licenses like this usually allow free use, including commercial use — but always read the actual license file in the repository before relying on it. Note: the code being free does not mean hosted services, APIs or infrastructure around it are free.
Activity level: Maintained · Last code update: 15 May 2026 · Created: 04 Aug 2015 · Open issues: 4
Official links: Official Website ↗ · Releases ↗ · Documentation (README) ↗
We never publish installation steps we have not verified — the README above is the source of truth.
⭐ 303 stars · 🍴 96 forks · 🐛 4 open issues · 💻 Language: Python · 📄 License: MIT · Default branch: master
Message Passing Neural Networks for Molecule Property Prediction
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