Materials scince suite
Tools to facilitate all steps in a chemical simulation project; from structure generation
and model creation, through simulation and property prediction, to data analysis and
decision making
Create individual chemical structures by sketching, using a fragment library or with tools
  such as the macromolecule complex builder
Combinatorial structure library enumeration
High-performance first-principles calculations, in gas phase and in solution
Classical simulations, with implicit or explicit solvents
Integrated project table for data collection and management
Plotting, visual data mining, and filtering
Predictive capabilities that can be applied across a wide range of chemical systems, including
Reaction thermochemistry and reaction path exploration
Rate constants for reactions and transport from transition state theory
Validated models for calculating oxidation and reduction potentials
Accurate heats of formation and atomization energies for larger systems
Reliable properties for systems containing transition metals
Efficient calculation of electric field dependent properties
Prediction of vibrational and electronic spectra for complex systems
Multiple pre-defined calculation modes representing tested simulation parameters
  balancing speed and accuracy
Solution discovery tools within a specialized interface to enable efficient and
systematic exploration of chemical design space for key technology applications
including optoelectronics and reactive systems
R-group based library enumeration
Automated calculation of complex properties, such as hole/electron reorganization
  energies and redox properties
Excited states and optical adsorption spectra
Electronic structure and orbital visualization
Reaction energy screening to identify systems with desired stability and activity
Plotting, visual data mining and filtering to identify lead systems
Fully supported by state-of-the-art visualization and workflow automation tools
Unified graphical user interface, Maestro, that serves all computations
Large-scale, low mode (normal) search for domain movement
Custom scripting through Python API
KNIME Extensions and customizable workflows

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