Personal tools

Materials Studio is a software package commercialized by Accelrys  for the theoretical investigation of the physical and chemical properties of materials. It provides not only an efficient graphical environment to create and analyze structures but also serves as a front end to a wide range of computational materials science methods via desktop computing and including access to remote high performance facilities.

Information on the installation and configuration of Materials Studio is provided on the RCC website.

A quick description of the capabilities of Materials Studio is given below.

Software Components


Materials Visualizer provides all of the tools that you require to construct graphical models of molecules, crystalline materials, polymers , and mesoscale structures. You can manipulate, view, and analyze these models. Materials Visualizer also handles graph, tabular, and textual data.

Analytical & Crystallization


Conformers provides conformational search algorithms and associated analysis tool.


Morphology allows you to predict crystal morphology from the atomic structure of a crystal.


Motif is a tool designed to analyze connectivity information in molecular crystals, providing a qualitative and quantitative analysis method of hydrogen bond topologies.

Polymorph Predictor

Polymorph Predictor allows you to predict potential polymorphs of a given compound directly from the molecular structure. Polymorph Predictor has been developed for polymorph prediction of fairly rigid, non-ionic or ionic molecules composed mostly of carbon, nitrogen, oxygen, and hydrogen.


Reflex simulates X-ray, neutron, and electron powder diffraction patterns based on models of crystalline materials.

Reflex Plus

Reflex Plus is an advanced version of Reflex, adding the extensively validated Powder Solve technology to the standard Reflex functionality. Reflex Plus offers a complete package for the determination of crystal structures from medium- to high-quality powder diffraction data.

Reflex QPA

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


X-Cell is a novel, robust, efficient, integrated, and easy-to-use indexing algorithm for medium- to high-quality powder diffraction data obtained from X-ray, neutron, and electron radiation sources.

Polymers & Simulations

Amorphous Cell

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


Blends predicts phase diagrams and interaction parameters for liquid-liquid, polymer-polymer, and polymer-additive mixtures, for studying the structural factors affecting the behavior of blends and formulations.


Conformers provides conformational search algorithms and associated analysis tool.


Equilibria is a Monte Carlo Gibbs Ensemble-based program for the determination of phase diagrams of single molecules, binary, and ternary systems. It includes the NERD force field with Columbic interaction terms and parameters for a range of organic groups.


COMPASS stands for Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies. It is the first ab initio force field that has been parameterized and validated using condensed-phase properties in addition to various ab initio and empirical data for molecules in isolation.


Discover offers powerful atomistic simulation methods that can be applied to a wide range of molecules and materials. Atomistic simulation assists research in areas including catalysis, separations, crystallization, and polymer sciences.


DPD (Dissipative Particle Dynamics) is a state-of-the-art mesoscale simulation method for the study of complex fluids. DPD can provide structural and dynamic properties of fluids in equilibrium, under shear or confined to narrow cavities, at length and time-scales beyond the scope of traditional atomistic molecular dynamics simulation methods.


Forcite is a molecular mechanics product for energy calculation and geometry optimization of molecules and periodic systems. Supported force fields are COMPASS, CVFF, PCFF, Dreiding, and Universal.

Forcite Plus

Forcite Plus extends the classical simulations tools of Forcite to include molecular dynamics and analysis tools. It allows the prediction of diffusivity, local structure, density variations, and dipole autocorrelation functionals.


GULP is a force field method with a wide range of materials force fields, including shell model for ionic systems, embedded atom for metals, bond order potentials for semiconductors and nanotubes, as well as molecular mechanics force field support for covalent systems. GULP is able to calculate a wide range of properties, including mechanical, electric, lattice, and thermodynamic quantities.


MesoDyn is a dynamic simulation method for studying the long length and time behavior of complex fluid systems, including polymer melts and blends.


Simulates inhomogeneous polymers with a field-based approach and includes the ability to model mobile solid inclusions.


Synthia calculates polymer properties using advanced Quantitative Structure-Property Relationships (QSPRs).

Quantum & Catalysis

Adsorption Locator

Adsorption Locator is a tool to find the most stable adsorption sites for a broad range of materials, including zeolites, carbon nanotubes, silica gel, and activated carbon, etc.


CASTEP is an ab initio quantum mechanical program employing density functional theory (DFT) to simulate the properties of solids, interfaces, and surfaces for a wide range of materials including ceramics, semiconductors, and metals.


Conformers provides conformational search algorithms and associated analysis tools.


DMol3 combines computational speed with the accuracy of quantum mechanical methods to predict materials properties both reliably and quickly. This module can be applied to research problems in chemistry, materials science, chemical engineering, and solid state physics.


GULP is a force field method with a wide range of materials force fields, including shell model for ionic systems, embedded atom for metals, bond order potentials for semiconductors and nanotubes, as well as molecular mechanics force field support for covalent systems.

Materials Studio User Interface to Gaussian®

Access Gaussian’s broad range of ab initio modeling methods, including Hartree-Fock, Density Functional Theory (DFT) and sophisticated electron-correlated methods like MP2, CCSD, and G3, via the easy-to-use Materials Studio graphical interface.


NMR CASTEP predicts key magnetic resonance properties of molecules and solid state materials from first principles based on density functional theory (DFT).


ONETEP is a linear scaling DFT code, which brings the accuracy of density functional theory (DFT) to bear on very large systems (>500 atoms).


This QM/MM method offers modelers a cost-effective approach to combining the accuracy of quantum mechanics with the speed of a force field calculation.


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


VAMP is a semi-empirical molecular orbital package for molecular organic and inorganic systems.


QSAR and QSAR Plus

QSAR (Quantitative Structure-Activity Relationships) is a workflow solution for chemicals and materials discovery.


Access and deploy key Materials Studio functionality from within SciTegic™ Pipeline Pilot™—an easy-to-use platform for constructing and automating complex data processing workflows by graphically combining components for data retrieval, filtering, analysis, and reporting.