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Materials Component Collection for the SciTegic Platform

The Materials Component Collection is a set of functionality that allows you to access and utilize Materials Studio's premier modeling capabilities within the SciTegic Pipeline Pilot™ data pipelining environment. Pipeline Pilot captures reoccurring workflows in computational research applications. It integrates a variety of applications, streamlining their execution and facilitating their analysis.

The Materials Component Collection allows access to analytical capabilities such as Reflex and Reflex QPA , key functionality of the QSAR Plus package, and a utility to integrate scripting applications developed within Materials Studio's scripting API into Pipeline Pilot protocols.

Application Examples of the Materials Component Collection

Automated Processing of Powder Diffraction Data with Reflex & Reflex QPA

The availability of Reflex and Reflex QPA within the Materials Component Collection allows for automated processing of powder diffraction data. Benefits include:

  • streamlined application handling
  • reproducible workflows
  • consistent results over large volume of data
  • customizable reporting
  • the ability to deploy the application as a web service

This functionality also interacts with the Materials Studio client, which can be used as an interactive interface to gain fine control over refinement parameters.

Compound Characterization and Statistical Analysis

Within the Materials Component Collection, the MS QSAR Plus functionality expands the capability of Pipeline Pilot to characterize compounds in terms of their molecular structure, chemistry, and structural properties. Combined with a component that uses the powerful Genetic Function Algorithm (MS GFA), statistical correlations between calculated properties and activity data can be derived and applied to new candidates.

Related Case Study
Optimization of engine lubricants

Integration and Customization via Scripting

The scripting component serves as a general integration and customization tool that serves as an interface between the Materials Studio scripting API and Pipeline Pilot protocols. This means that Materials Studio scripts can now be executed directly within Pipeline Pilot applications.

Materials Studio Components

Component

Description

Reflex Component

A tool to perform phase identification tasks from powder diffraction patterns by executing Pawley or Rietveld refinements against reference crystal structures. Refinement parameters range from a comprehensive set of peak profile parameters over crystalline size broadening, preferred orientation and lattice strain effects up to the ability to include total energy consideration for e.g. improved localization of hydrogen atoms.

Reflex QPA Component

Quantitative Phase Analysis (QPA) determines the sample composition based on powder diffraction data. Allows 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. Uses crystal structures or X-ray pattern of pure phases as references.

GFA Component

Supports applications were extracting statistical correlations from large datasets is essential. The GFA ensures that only key properties are included in correlation models, therefore significantly reducing the risk of overfitting the response data. Further features include automatic generation of additional terms (binary interactions to full cubic, spline terms), cross-validation, and input data range check for predictions.

VAMP Descriptor Component

A semi-empirical quantum mechanical tool. Allows efficient computation of a wide array of properties such as polarizabilites, dipole, quadrupole and octupole moments, atomic charges (ESP, Coulson, Mulliken), orbital energies (HOMO, LUMO). Further features include solvation models based on electrostatic screening (COSMO, SCRF) and the ability to predict accurate geometries of molecules.

DMol 3 Descriptor Component

A quantum mechanical method based on Density Functional Theory (DFT). Calculates high accuracy structural and electronic properties of molecules and solids without the need of parameterizations. Expands the capabilities of VAMP as it computes susceptibility to attack from electrophiles, nucleophiles, or free radicals, hence encoding the reactivity of atoms as descriptors.

Forcite Descriptor Component

A classical molecular mechanics tool that employs a wide range of force-fields – including the COMPASS force-field - for fast computations of energies and geometries of molecules and periodic systems.

Scripting Component

An integration tool that allows to incorporate Materials Studio scripts into Pipeline Pilot protocols.