BIOVIA MATERIALS STUDIOOVERVIEWDATASHEET

Modeling and Simulation for Next Generation Materials. BIOVIAMaterials Studio® is a complete modeling and simulation
environment that enables researchers in materials scienceand chemistry to develop new materials by predicting therelationships of a material’s atomic and molecular structurewith its properties and behavior. Using Materials Studio,
researchers in many industries can engineer better performing
materials of all types, including pharmaceuticals, catalysts,
polymers and composites, metals and alloys, batteries and fuelcells, nanomaterials, and more.
Materials Studio is the world’s most advanced, yet easy
to use environment for modeling and evaluating materials
performance and behavior. Using Materials Studio, materials
scientists experience the following benefits:• Reduction in cost and time associated with physical testingand experimentation through “Virtual Screening” of candidate
material variations.
• Acceleration of the innovation process - developing new, better
performing, more sustainable, and cost effective materials fasterthan can be done with physical testing and experimentation.
• Improved fundamental understanding of the relationshipbetween atomic and molecular structure with material
properties and behavior.
• Powerful materials informatics capabilities through adoptionof computational materials science as a complement tolaboratory experimentation.
• Automation & best-practice sharing with the Materials
Studio Collection for BIOVIA Pipeline Pilot, as well as theMaterialsScript API.

VISUALIZATION
Chemists, polymer scientists, and other materials scientists
become productive faster and with less effort using Materials
Visualizer, the easiest to use and most complete graphical user
environment for materials modeling and simulation. Materials
Visualizer provides capability to construct, manipulate and viewmodels of molecules, crystalline materials, surfaces, polymers,and mesoscale structures. It also supports the full range ofMaterials Studio simulations with capabilities to visualize
results through images, animations, graphs, charts, tables, andtextual data. Most tools in the Materials Visualizer can also beaccessed through the MaterialsScript API, allowing expert users
to create custom capabilities and automate repetitive tasks.
Materials Visualizer’s Microsoft Windows client operates witha range of Windows and Linux server architectures to provide ahighly responsive user experience.

SOLUTION TECHNOLOGIES
Materials Studio provides a complete range of simulation
capabilities from quantum, atomistic, mesoscale, statistical,analytical and crystallization tools. Its’ broad range of solutions
enable researchers to evaluate materials at various particle sizes
and time scales in order to predict properties more accurately
and evaluate performance in the shortest time possible.

QUANTUM TOOLS

ProductDescription

Materials Studio
CANTERA

Cantera [www.cantera.org] is a solver for chemical rate equations. Materials Studio Cantera provides environment for
configuring the thermodynamic input, and for executing these calculations. Cantera Reaction Editor enables users tointroduce new species and reactions, optionally with reaction rates determined from Materials Studio DMol3, intocomplex reaction schemes with existing experimentally determined thermodynamic data.

Materials Studio
CASTEP

Materials Studio CASTEP simulates the properties of solids, interfaces, and surfaces for a wide range of materials
including ceramics, semiconductors, and metals using a plane-wave density functional method.

Materials Studio DMol3

Materials Studio DMol3 is used to model the electronic structure and properties of organic and inorganic molecules,
molecular crystals, covalent solids, metallic solids, and infinite surfaces using DFT.

Materials Studio DFTB+

Materials Studio DFTB+ is a semi-empirical module for simulating electronic properties of materials. It uses a tightbinding approach based on density functional theory to enable quantum mechanical accuracy on larger system sizes.

Materials Studio NMR
CASTEP

Materials Studio NMR CASTEP predicts NMR chemical shifts and electric field gradient tensors from first principles. The
method can be applied to compute the NMR shifts of both molecules and solids for a wide range of materials including
ceramics and semiconductors.

Materials Studio
ONETEP

Materials Studio ONETEP is a linear scaling DFT code, enabling accurate, first principles calculations on systems of up
to thousands of atoms.

Materials Studio
QMERA

Materials Studio QMERA employs QM/MM method combining the accuracy of a quantum with the speed of a forcefieldcalculation. This approach makes it possible to perform accurate calculations on very large systems for substantiallyless effort.

Materials Studio VAMP

Materials Studio VAMP is capable of rapidly predicting many physical and chemical properties for molecular organicand inorganic systems using a semi-empirical molecular orbital method. Materials Studio VAMP is an ideal intermediateapproach between forcefield and first principles methods.

CLASSICAL SIMULATION TOOLS
Materials Studio offers a very wide range of methods based on classical interactions between atoms and molecules. These include
Molecular Dynamics, Lattice Dynamics and various Monte Carlo based methods as well as the provision of forcefields.

ProductDescription

Materials Studio
Adsorption Locator

Materials Studio Adsorption Locator finds low-energy adsorption sites for molecules on both periodic and non-periodic
substrates

Materials Studio
Amorphous Cell

Materials Studio Amorphous Cell is a suite of computational tools that allow you to construct representative models ofcomplex amorphous systems and to predict key properties.

Materials Studio BlendsMaterials Studio Blends predicts phase diagrams and interaction parameters for liquid-liquid, polymer-polymer, andpolymeradditive mixtures, phase equilibria, and separations technology.

Materials Studio
Conformers

Materials Studio Conformers provides conformational search algorithms and analysis tools to characterize molecularconformation and flexibility.

Materials Studio
COMPASS

Materials Studio COMPASS is a forcefield which enables accurate prediction of structural, conformational, vibrational,and thermophysical properties for a broad range of molecules in isolation and in condensed phases, and under a wide
range of conditions of temperature and pressure.

CLASSICAL SIMULATION TOOLS (CONTINUED)

Product

Description

Materials Studio Forcite
Plus

Forcite Plus offers molecular mechanics and dynamics methods for molecules and periodic systems. The tool includesa wide range of analysis features to predict mechanical properties, diffusivity, local structure, density variations,cohesive energy density, dipole autocorrelation functional and more. Supported forcefields are Materials Studio
COMPASS, CVFF, PCFF, Dreiding, and Universal.

Materials Studio GULP

GULP is a method for optimization, property calculation and dynamics of materials. It includes a wide range offorcefields for metals, oxides, minerals semiconductors, as well as molecular mechanics forcefields for covalentsystems. Forcefield fitting tools are also provided to develop parameters for custom materials.

Materials StudioSorption

Sorption provides a means of predicting fundamental properties needed for investigating adsorption and separations
phenomena, such as sorption isotherms and Henry’s constants.

MESOSCALE SIMULATION TOOLS
Mesoscale methods in Materials Studio are based on a coarse-graining approach, whereby groups of atoms are replaced by beads.
These methods enable the modeling of behavior at length and time scales which are beyond the range of classical tools.

ProductDescription

MesoDyn

MesoDyn is a classical density functional method for studying the long length- and time-scale behavior of complex
fluid systems, in particular the phase separation and structure of complex polymer systems.

Materials Studio
Mesocite

Mesocite is a coarse-grained simulation module for the study of materials at length scales ranging from nanometers tomicrometers and time scales from nanoseconds to microseconds. Materials Studio Mesocite can provide structural anddynamic properties of fluids in equilibrium, under shear or in confined geometries.

STATISTICAL TOOLS
Statistical tools are ideal to screen compounds quickly by relating molecular traits directly to experimentally observed quantities.

ProductDescription

Materials Studio QSARQSAR’s (Quantitative Structure-Activity Relationships) integration in Materials Studio provides access to a wide rangeof descriptors and advanced analysis capabilities to help generate high quality structure activity relationships. QSAR
includes a wide range of descriptors including topological and electro-topological descriptors. Also, Jurs descriptors
enable charge distribution on solvent surfaces to be examined; VAMP Descriptors further extend the range of 3D
descriptors into those including electronic interactions; and GFA applies a sophisticated genetic algorithm method tocalculate quantitative structure-activity relationships.

Materials Studio QSARPlus

QSAR Plus adds the power of the DMol3 Descriptors for calculating reactivity indices and accurate energies to QSAR.
Also included are Neural Networks to build non-linear models and models that are more resistant to noisy datasets
than other model building methods. It can also be used with datasets that have some missing values, and can be used
to build weighted models to predict multiple physical properties.

Materials Studio
Synthia

Synthia calculates properties of homo- and copoplymers using advanced Quantitative Structure-Property Relationships(QSPRs). It allows researchers to rapidly screen candidate polymers for a wide range of properties.

ANALYTICAL & CRYSTALLIZATION TOOLS

ProductDescription

Materials Studio
Morphology

Morphology allows you to predict crystal morphology from the atomic structure of a crystal. Morphology allows forthe prediction of crystal shape, the analysis of crystal surface stability, the development of tailor-made additives, andthe control of solvent and impurity effects.

Materials Studio QSARPlus

QSAR Plus adds the power of the DMol3 Descriptors for calculating reactivity indices and accurate energies to QSAR.
Also included are Neural Networks to build non-linear models and models that are more resistant to noisy datasets
than other model building methods. It can also be used with datasets that have some missing values, and can be used
to build weighted models to predict multiple physical properties.

Materials Studio
Polymorph Predictor

Polymorph Predictor has been developed for use with fairly rigid, non-ionic or ionic molecules composed primarily ofcarbon, nitrogen, oxygen, and hydrogen. The approach is based on the generation of possible packing arrangements
in all reasonable space groups to search for the low-lying minima in lattice energy.

Materials Studio Motif

Motif analyzes connectivity information in molecular crystals, providing a qualitative and quantitative analysis methodof hydrogen bond topologies. Combined with the predictive capabilities of Polymorph, Motif allows for categorizationand statistical scoring of proposed structures. It interfaces with the Cambridge Structural Database exploiting
Cambridge Crystallographic Data Centre’s Mercury functionality.

Materials Studio Reflex

Reflex simulates X-ray, neutron, and electron powder diffraction patterns based on models of crystalline materials.
Reflex Plus offers a complete package for the determination of crystal structures from medium- to high-quality powder
diffraction data.

Materials Studio Reflex
QPA

Reflex QPA extends the Reflex functionality for quantitative phase analysis, allowing for the determination of therelative proportion of different phases, including both inorganic as well as organic systems, in a mixture based on
powder diffraction data.

Materials Studio X-Cell

X-Cell is an efficient, indexing algorithm for medium- to high-quality powder diffraction data. X-Cell uses an extinctionspecific dichotomy procedure to perform an exhaustive search of parameter space to establish a complete list of all
possible unit cell solutions.

To learn more about Materials Studio, go to accelrys.com/materials-studioOur 3DEXPERIENCE Platform powers our brand applications, serving 12 industries, and provides a richportfolio of industry solution experiences.
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Analytical and crystallization tools are employed to investigate, predict, and modify crystal structure and crystal growth.