Guide
Everything you need to use Qemica.
From install to a finished figure — build a molecule, choose a level of theory, run it on the local PySCF engine, and read the results back, all in one continuous project.
Getting started
Qemica runs as a native desktop application on macOS, Windows, and Linux.
02Python sidecar
Every chemistry calculation runs in a dedicated Python environment — the sidecar — that you create once during installation (see Getting Started).
03Interface
Qemica is organized around a single continuous workflow: build a structure in Model, choose the level of theory in Configure, submit and watch in Run, and examine results in Analyze.
04Model
Construct and pre-optimize molecules using a 2D skeletal editor and a 3D interactive viewport that share the same molecular graph.
05Configure
Configure your calculation — first pick a compute backend (Classical · PySCF, Quantum, or ML potential · MACE), then the method, basis set, and solvation model, plus optional properties and tuning.
06Run
The Run screen dispatches calculations to the queue and lets you monitor them in real time with live convergence charts and streaming logs.
07Remote clusters
Qemica can run calculations on any machine you can reach over SSH — a lab workstation, a departmental server, or an HPC cluster behind SLURM, PBS/Torque, or any other queue system.
08Analyze
Analyze is an eleven-tab result viewer — Overview, Geometry, Surfaces, IR/Raman, UV-Vis, NMR, Trajectory, Reactivity, Bonding, Reaction path, and Raw — that surfaces energies, structures, spectra, and dynamics with honest provenance and warnings.
09Projects & files
Qemica stores each project as a plain folder of human-readable files — project.json, .xyz/.mol structures, and cached result.json documents.
10Quantum-ready
Qemica pairs production-grade classical electronic structure (PySCF) with a broad quantum pathway: a dozen quantum eigensolvers plus vibrational-structure and open-system dynamics.
11Troubleshooting
Common issues and how to resolve them: locating the Python sidecar, dispersion failures on Python 3.14, understanding greyed-out features and Overview warnings, the Hartree-versus-kcal/mol unit convention, convergence tuning, importing external output, and recovering from hangs or crashes.
Ready to try it
Put the workbench on your desk.
Free to download and use. The macOS build is available now; Windows and Linux are planned.