MolCrafts
Standardizing Molecular & Materials Computation
Accelerate your R&D with AI-assisted scientific infrastructure.
Open infrastructure for molecular science.
Connect data, computation and research.
Scientific data: Physical models, trajectories and topologies in one searchable data layer. Connected workflows: Compose calculations and reuse methods across runs. AI-assisted research: Give AI access to research context, tools and validation.
Knowledge carries forward.
Build on every discovery.
- Unified data — Molecules, models and results — connected to their origins.
- Connected knowledge — Link methods and findings to the data they explain.
- Replayable research — Rerun, adapt and extend workflows.
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.
Use the open-source tools, work with our team, or deploy on your own infrastructure.
- 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 R&D within your organization.