  The software for chemical interaction networks (SCINE) project aims at
pushing the frontier of quantum chemical calculations on molecular structures
to a new level. While calculations on individual structures as well as on
simple relations between them e.g., as given by an intrinsic reaction
coordinate) have become routine in chemistry, new developments have pushed the
frontier in the field to high-throughput calculations. Chemical relations may
be created by a search for specific molecular properties in a molecular design
attempt or they can be defined by a set of elementary reaction steps that form
a chemical reaction network. The software modules of SCINE have been designed
to facilitate such studies. The features of the modules are (i) general
applicability of the applied methodologies ranging from electronic structure
(no restriction to specific elements of the periodic table) to microkinetic
modeling (with little restrictions on molecularity), full modularity so that
SCINE modules can also be applied as stand-alone programs or be exchanged for
external software packages that fulfill a similar purpose (to increase options
for computational campaigns and to provide alternatives in case of tasks that
are hard or impossible to accomplish with certain programs), (ii) high
stability and autonomous operations so that control and steering by an operator
is as easy as possible, and (iii) easy embedding into complex heterogeneous
environments for molecular structures taken individually or in the context of a
reaction network. A graphical user interface unites all modules and ensures
interoperability. All components of the software have been made available open
source and free of charge.
