Run the simulation. See the structure.

A desktop application for computational materials science that runs, orchestrates and analyses atomistic simulations across nineteen calculation engines — and renders and edits atomic structures in real time on a GPU-accelerated 3D canvas.

A C++20/OpenGL core provides the speed; an embedded Python interpreter running the Atomic Simulation Environment provides the science. Every structure on screen is one click away from a real calculation.

Download & build Source

C++ 20
Qt 6.4+
Python 3.9+
ASE 3.2x
License MIT

calculation engines: 19 calculation engines DFT to machine-learning potentials
OpenGL viewport: 3D OpenGL viewport Tens of thousands of atoms, fluid
editable Python script: 1 editable Python script Generated by every wizard
licensed: MIT licensed Source on GitHub

Simulation

A simulation engine with a cockpit

Calango turns a GUI configuration into a standalone, editable Python/ASE script, then runs it — locally as an isolated subprocess, queued behind other jobs, or submitted to an HPC cluster over SSH. The script is always visible and always yours: edit it in the built-in editor, or export it and run it unmodified on any machine with ASE.

Nineteen calculators behind one staged workflow
Single-point, relaxation, MD, phonons, NEB, Monte Carlo
Live energy, temperature, force and pressure plots
SLURM / PBS / SGE submission with automatic result download

Visualization

A 3D visualization and modeling studio

The viewport is a fully accelerated OpenGL 3.3 canvas — instanced rendering keeps tens of thousands of atoms fluid — and everything you see is publication-ready.

Ball-and-stick, space-filling and wireframe with ten colormaps
Studio lighting, ambient occlusion, depth of field, fog
Builders for slabs, dislocations, polycrystals, nanotubes, SQS
Off-screen renders to 8192 px, animations, POV-Ray and Alembic export

See everything it does

The script is always yours

Nothing is hidden behind the interface. What the wizard builds is plain Python against the Atomic Simulation Environment, and you see it before anything runs.

01
Configure

Pick a calculator and a task. Each engine exposes the parameters it actually has, not a lowest-common-denominator form shared with the other eighteen.
02
Read the script

The wizard's last stage is the generated Python. It is plain ASE — no framework, no wrapper. Edit it in place, or export it and never open Calango again.
03
Run it anywhere

Locally as an isolated subprocess, queued behind other jobs, or staged over SSH to a cluster. Simulations never run inside the GUI process, so a crashed calculation never takes the application down.

19 calculation engines, one workflow

Every wizard shares the same staged flow — calculator, settings, task, script review. Each engine exposes the parameters it actually has, not a lowest-common-denominator form.

Density functional theory

GPAW
Quantum ESPRESSO
VASP
SIESTA

Quantum chemistry

ORCA

Semi-empirical tight binding

xTB / GFN2
DFTB+

Classical potentials

LAMMPS
GROMACS
EMT
Lennard-Jones
ASAP

Machine-learning potentials

MACE
DeepMD-kit
NequIP
Allegro
CHGNet
MatterSim
FAIRChem

Build it and open a structure

A C++20 compiler, CMake, Qt 6 and a Python environment with ASE. Three commands from a clone to a running viewport.

Get Calango Read the docs