Computational environment for chemistry, biology & materials research.
- Interactive 3D visualization and editing of molecular and crystal structures
- Force-field geometry optimization
- Quantum chemistry calculations
- Guided molecular dynamics setup and execution (powered by GROMACS)
- Reticular structure builder — assemble COFs and MOFs from building blocks
- One scripting language for everything: the same scripts run in the GUI console and headless on the CLI, making workflows easy to automate and agent-friendly
Prebuilt executables can be downloaded from GitHub Releases.
Install the Rust toolchain, then build the release executable:
cargo build --releaseThe built binary is written to target/release/ (silicolab on Linux/macOS,
silicolab.exe on Windows).
Run with no arguments to launch the GUI:
silicolabPass a script path to run it headless from the command line:
silicolab workflow.slsThe same scripts also run interactively in the GUI console. Scripting documentation is in progress.
Molecular dynamics simulations require GROMACS to be installed separately. GPU acceleration is strongly recommended — running MD on CPU alone is technically possible but prohibitively slow for any non-trivial system.
- Windows: Install GROMACS inside WSL (
sudo apt install gromacs). For GPU support, compile from source with CUDA inside WSL. - Linux:
sudo apt install gromacsfor a quick start; compile from source with CUDA/ROCm for GPU acceleration. - macOS:
brew install gromacs. Note that GPU acceleration is not supported on Apple hardware, so MD performance will be limited.
Licensed under either of Apache-2.0 or MIT at your option.
Unless you explicitly state otherwise, any contribution intentionally submitted for inclusion in this work by you, as defined in the Apache-2.0 license, shall be dual licensed as above, without any additional terms or conditions.