MolCrafts
Shaping Molecular Simulation for the AI Era
We build AI-assisted infrastructure for molecular science.
An open-source ecosystem for molecular science.
A shared scientific foundation where scientists, builders, and AI agents work together.
- Built from the ground up.
- Designed for sustainable research.
- AI-assisted throughout.
Our vision is for MolCrafts to become the foundation for building, sharing, and advancing molecular and materials science — by people and AI.
Knowledge carries forward.
MolCrafts gives molecular R&D a shared foundation for data, knowledge, and reproducible workflows — turning every project into assets the next one can build on.
- One data foundation — Keep molecules, datasets, models, simulations, and results in one unified data layer, with their provenance and relationships preserved.
- Knowledge that stays connected — Keep methods, assumptions, decisions, and findings attached to the science, giving projects and teams a shared research context.
- Research you can replay — Capture how computational work was done, not just what it produced. Replay, adapt, and extend it without rebuilding from scratch.
Take one. Or take the stack.
Built to work better together, designed to stand on their own.
- System construction — A fast, clean, and composable toolkit for molecular modeling
- Box preparation — Extensible molecule packing for initial configuration generation
- Visual inspection — Interactive molecule visualization library
- Experiment tracking — AI-assisted workflow management and knowledge system for computational research
- Potential training — Unified ML framework for interatomic potentials, generative models, and property prediction
- Simulation runs — The multi-scale molecular simulation engine
Open to start. Tailored to fit.
The same MolCrafts ecosystem can stay open, grow through collaboration, or run inside your own R&D.
- Start open. — Use MolCrafts directly. Explore, extend, and build on the open-source ecosystem.
- Build together. — Bring a scientific challenge. We develop methods, software, and infrastructure alongside your team.
- Deploy in-house. — Integrate MolCrafts into your own infrastructure for private, sustained R&D.