MolCrafts is an open-source ecosystem for modular, programmable, and reproducible molecular modeling and simulation. We aim to empower researchers, developers, and students in computational chemistry, materials science, and molecular engineering with modern tools and unified interfaces.
Molecular modeling should be:
- Modular – Composable components that fit your workflow.
- Reproducible – Trackable, transparent, and easy to share.
- Accessible – Built with usability and extensibility in mind.
MolCrafts is a growing collection of interoperable packages:
- MolPy – Pythonic modeling framework with force field abstraction, topology editing, and simulation pipeline support.
- MolVis – Lightweight molecular visualization for web and notebooks, with full structure-editing capabilities.
- MolPot – Machine learning force field infrastructure with hybrid physical-ML potential support.
...and more in development.
We welcome contributions from the community! Whether you are a computational chemist, developer, or curious explorer—there’s a place for you in MolCrafts.
Our mascot Moko—a curious little mole—digs deep into molecules, tunnels through data, and always pops up with clever ideas. Follow Moko’s journey as we build science, one atom at a time.
🌐 Website: www.molcrafts.org 🔗 LinkedIn: linkedin/company/molcrafts