S. No.
Technical Specification Comments
1 Software Specification Materials Studio is a
complete modeling
The software is required to provide a
and simulation
complete modelling and simulation
environment
environment which enable the researcher
designed to allow
to predict and understand the relationships
researchers in
of atomic / molecular structure of a
materials science
material with its properties and behaviour.
and chemistry to
The software must consists of a wide
predict and
variety of robust computational modules
understand the
conforming to quantum, classical,
relationships of a
mesoscale, analytical, statistical and
material’s atomic
visualization tools available in different
and molecular
bundles (1.1 to 1.4) as follows:
structure with its
properties and
behavior.
Current version of
Materials Studio is
2020.
1.1 Quantum Mechanical tools Materials Studio
Quantum Bundle
Validated and efficient quantum
which consists of
mechanical applications based on Density
modules, MS
Functional Theory (DFT), hybrid QM/MM
CASTEP Interface
and semi-empirical methods. Quantum
MS CASTEP
mechanical methods yield accurate
MS DMoL3 Interface
thermodynamic, kinetic and structural
MS DMoL3
results, providing an efficient input to
MS NMR CASTEP
experiment and insight into processes at
MS ONETEP
the atomic level. Accurately prediction of
Interface
molecular and crystal geometry, chemical
MS ONETEP
reaction pathways, optical properties,
MS GULP Interface
spectra (IR, Raman, NMR, EELS, ELNES, XES,
MS GULP
XANES, EXAFS etc). The quantum
MS QMERA
mechanical tools should consists of
Interface
different modules with following simulation
MS QMERA
capabilities:
MS DFTB+
▪ Offers simulation capabilities such as MS CANTERA
accurate prediction of phonon spectra,
dielectric constants, and optical will meet the
properties. Simulate the properties of technical
solids, interfaces, and surfaces for a wide specifications
range of materials classes, including mentioned under
ceramics, semiconductors, and metals, Quantum
with this premier density functional Mechanical Tools
theory (DFT) quantum mechanical code
and an improved implementation of the
Density Functional based Tight Binding
(DFTB) quantum simulation method for
the study of electronic properties of
materials containing hundreds of atoms.
▪ Combine computational speed with the
accuracy of quantum mechanical
methods to predict materials properties
reliably and quickly.
▪ Access Gaussian's broad range of ab
initio modeling methods via the easy-to-
use graphical interface.
▪ Predict NMR chemical shift tensors,
isotropic shifts, and electric field
gradients for any material
▪ Accurately treat systems such as grain
boundaries, nanoclusters and protein-
ligand complexes with the quantum
mechanics-based program designed
specifically for calculations on large
systems of more than 500 atoms.
▪ Combine the accuracy of quantum
mechanics with the speed of a force field
calculation to perform calculations on
very large systems in a cost and time
effective manner.
▪ Predict fundamental properties, such as
sorption isotherms and Henry's
constants needed for investigating
separations phenomena. It must also be
able to find the most stable adsorption
sites for a broad range of materials.
▪ Rapid calculation of physical and
chemical properties of molecular organic
and inorganic systems
▪ A solver for chemical rate equations. Given
the starting composition of a mixture of
reactants, one can predict the outcome of
the reaction in terms of the composition of
the product mixture
1.2 Classical Simulation tools Materials Studio
Classical and
Construct and characterize models of
Mesoscale Bundle
isolated chains, crystalline and amorphous
which consists of
bulk materials. Prediction of key properties
modules, MS
like miscibility and blending, cohesion and
Adsorption Locator
wetting, mechanical behaviours, diffusion,
MS Amorphous Cell
and adhesion at surfaces. The classical
MS Blends
simulation tools should consists of different
MS Compass
modules with following simulation
MS GULP
capabilities:
MS GULP Interface
▪ Develop an understanding of molecular MS Mesocite
properties and behaviour, especially for MS Mesodyn
liquids and amorphous polymers with Interface
versatile computational tools. Predict MS Mesodyn
and investigate properties such as MS Sorption
cohesive energy density, equation-of- MS Synthia
state behaviours, chain packing and MS Kinetix
localized chain motions. will meet the
technical
▪ Predict phase diagrams and interaction specifications under
parameters for liquid-liquid, polymer- Classical Simulation
polymer, and polymer-additive mixtures Tools.
to study the structural factors affecting
the behaviour of blends and
formulations.
▪ Simultaneous accurate prediction of
structural, conformational, vibrational,
and thermophysical properties for a
broad range of molecules in isolation
and condensed phases under a wide
range of temperature and pressure.
▪ Characterize molecular conformation
and flexibility, gain insight into
geometric and energetic properties and
probe geometry-property relationships,
which have application in many fields
including crystallization, catalysis, and
polymer studies
▪ Quickly perform reliable geometry
optimization of molecules and periodic
systems and fast energy calculations and
extend this to include molecular
dynamics, dynamics protocols and
analysis tools.
▪ Extend the range of materials and
properties that can be studied with a
wide range of materials force fields,
from shell models for ionic systems to
embedded atoms for metals to
molecular mechanics force field support
for covalent systems.
▪ Study mesoscale structured materials
using coarse grained molecular dynamics
and dissipative particle dynamics (DPD).
▪ Study the dynamic nature of mesoscale
structures, including polymer melts and
blends.
▪ Predict the bulk properties of multi-
component, nano- structured materials
systems with this standalone product.
▪ Calculate polymer properties using
advanced Quantitative Structure-
Property Relationships (QSPRs) allowing
for rapidly screened candidate polymers
for a wide range of properties as well as
property prediction of copolymer
blends.
▪ A program for the simulation of chemical
and physical processes taking place at
crystal surfaces using kinetic Monte Carlo
methods, KMC
1.3 Analytical and Crystallization tools Materials Studio
Crystallization
The analytical and crystallization software
Bundle consists of
helps investigate, predict, and modify
modules, MS
crystal structure and crystal growth. You
Morphology
can simulate particle morphology, predict
MS Motif
crystal structure and understand
MS Polymorph
polymorphism, study surface interactions,
Predictor Interface
and design growth mediating additives.
MS Polymorph
The analytical and crystallization tools
Predictor
should consists of different modules with
MS Reflex Plus
following simulation capabilities:
MS Reflex QPA
▪ Predict crystal morphology from the MS X-Cell
atomic structure of a crystal, develop will meet the
tailor-made additives and control technical
solvent and impurity effects. specifications of
Analytical and
Crystallization tools.
▪ Ability to analyse connectivity
information, categorize and score
proposed structures.
▪ Predict potential polymorphs of a
given compound from the molecular
structure and study fairly rigid, ionic
and non-ionic molecules.
▪ Simulate X-ray, neutron and electron
powder diffraction, determine crystal
structure, assist the interpretation of
diffraction data and validate the
results of experiments and
computation.
▪ Determination of crystal structures
from medium- to high-quality powder
diffraction data.
▪ Determine the relative proportion of
different phases in a mixture of
inorganic/organic systems based on
powder diffraction data.
▪ Obtain quality powder diffraction
data from X-ray, neutron and electron
radiation sources using a novel and
robust indexing algorithm.
1.4 Visualization and Statistics tools Materials Studio
Base Bundle consists
A graphical user environment-in which user
of modules, MS
can construct, manipulate and view models
Visualizer
of molecules, crystalline materials, surfaces,
MS Conformers
polymers, and mesoscale structures. This is
MS Forcite Plus
to be complemented by a complete set of
MS Gaussian
solution methods including quantum,
Interface
atomistic, classical, mesoscale, and
MS QSAR Plus
statistical that enable user to evaluate
MS Reflex
materials at various particle sizes and time
MS VAMP Interface
scales. The software should allow user to
MS VAMP
easily build, modify, visualize and simulate
will meet the
a wide range of materials including
technical
molecular and inorganic crystals with
specifications of
following simulation capabilities:
visualization and
▪ Easily build and visualize many different
statistical tools
materials types from organometallic
complexes to polymers, crystals,
surfaces, and catalysts.
▪ Identify compounds with optimal
physicochemical properties for
Quantitative Structure-Activity
Relationships and extend the base tools
to include a neural networks model
building method and accurate quantum
mechanical descriptors.
