From molecule to result —
without leaving the browser.
CalcFlow is a visual workflow builder for quantum chemistry and molecular dynamics. Drag together a pipeline, describe it in plain English, or both — then run it on compute you control.
Everything a computational chemistry team needs
One platform for building, running, and understanding calculations — from a single geometry optimization to a full production simulation.
Visual flow builder
Wire structures, calculations, and analyses together on a canvas. See the whole pipeline — and every job's status — at a glance.
AI-assisted setup
Describe what you want in plain English and CalcFlow builds the pipeline for you — bring your own AI provider, hosted or local.
Your own compute
Register any machine — a lab workstation, a GPU box, a cluster node — and CalcFlow schedules jobs across all of them automatically.
Structure and dynamics, together
Electronic structure and molecular dynamics in one workspace — chain an optimized structure straight into a full simulation.
How it works
Describe or build
Start from a molecule name, formula, or an existing job — or just tell the AI what you're trying to calculate.
Run on your compute
Jobs deploy to whichever registered node has what it needs and the headroom to run it — CPU or GPU, local or remote.
Understand the result
Spectra, trajectories, and structures render right in the flow — no separate plotting or visualization tools.
Ready to build your first flow?
Free to run on your own hardware — register a node in minutes.