Software for Chemical Interaction Networks
Developments for a new kind of computational quantum chemistry by the Reiher Research Group at ETH Zurich
Important Note
Stand-Alone Modules
SCINE Art
Art abstracts chemical elementary steps into so-called reaction templates. Subsequently, this allows for the analysis and propagation of chemical knowledge between complex chemical reaction networks in an automated fashion with these templates. Art is a Python3 package that is intended to be used as a library for the extraction and bookkeeping of reaction templates.
SCINE autoCAS
autoCAS automates the crucial active-orbital-space selection step in multi-configurational calculations. Based on orbital entanglement measures derived from an approximate DMRG wave function, it identifies all strongly correlated orbitals to be included in the active space of a final, converged calculation. All steps can be carried out in a fully automated fashion.
SCINE Chemoton
With Chemoton you can explore complex chemical reaction networks in an automated fashion. Based on a Python framework, workflows can be built that probe reactivity of chemical systems with quantum chemical methods. Various quantum chemical software programs and job schedulers are supported via the back-end software Puffin.
SCINE Heron
Our graphical user interface offers you the possibility to explore chemical reactivity interactively in an intuitive environment based on ultra-fast quantum chemical methods. Manipulate atoms and molecules with a computer mouse or a haptic device to discover new reactions. Moreover, Heron offers straightfoward ways to visualize and interact with explorations done with Chemoton.
SCINE KiNetX
KiNetX is a fully automated kinetic modeler that takes careful account of uncertainty in reaction-network parameters (activation free energies or rate constants). The KiNetX meta-algorithm comprises systematic mechanism reduction, uncertainty propagation, global sensitivity analysis, and more.
SCINE Molassembler
Molassembler is a general-purpose cheminformatics toolkit for the modeling of organic and inorganic molecules. Its data representation of stereoisomerism generalizes to complex shapes and ligands, permitting an abstract high-level approach to molecular structure. With Molassembler, you can interpret molecules from Cartesian coordinates, manipulate them, and generate new conformers.
SCINE Puffin
Puffin is a calculation handler for Chemoton. Thus, it bridges the gap between high level exploration jobs for reaction networks and basic quantum chemical calculations. It provides the means to define and execute jobs that generate new data for reaction networks. Puffin is designed as an instanced runner that, once bootstrapped, continuously processes requested jobs. It is built to work in containerized environments (Docker, Singularity).
SCINE QCMaquis
The density matrix renormalization group (DMRG) algorithm is a variational wave function approach to efficiently treat molecular systems dominated by strong (static) electron correlation. The quantum-chemical DMRG approach implemented in QCMaquis exploits a genuine matrix-product-type wave function and (Hamiltonian) operator representation with full spin or double group symmetry adaption.
SCINE ReaDuct
ReaDuct allows you to carry out structure optimizations, transition state searches and intrinsic reaction coordinate (IRC) calculations among other things. It can be applied on the command line with quantum chemical methods implemented in Sparrow or combined with electronic structure methods provided by other quantum chemistry software.
SCINE Sparrow
Sparrow allows you to calculate electronic energies, nuclear gradients as well as nuclear Hessians for arbitrary molecules with a wide range of semiempirical methods such as PM6 and DFTB3.
SCINE Swoose
Swoose enables an entirely new approach to model large molecular structures computationally. With this module, one can automatically construct system-focused molecular mechanics models for any structure regardless of size and chemical composition. Swoose allows to either apply these models in calculations directly or to automatically construct system-focused quantum-classical hybrid models (QM/MM) and apply these in single-point calculations, structure optimizations, and molecular dynamics simulations.
