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PIPELINE PILOT

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Materials Component Collection for Pipeline Pilot

The Materials Component Collection is a set of functionality that allows you to access and utilize Materials Studio's premier modeling capabilities within the Pipeline Pilot™ data pipelining environment. Pipeline Pilot captures recurring 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 , the 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.

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The Materials Component Collection includes:

Component Description

Reflex Component

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 to preferred orientation and lattice strain effects to the ability to include total energy consideration, such as the improved localization of hydrogen atoms.

Reflex QPA Component

Determine the sample composition based on powder diffraction data with Quantitative Phase Analysis (QPA). Establish the relative proportion of different phases, including both inorganic as well as organic systems, in a mixture based on powder diffraction data as well as the use of crystal structures or X-ray patterns of pure phases as a reference.

GFA Component

Supports applications where 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

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

DMol3 Descriptor Component

Calculate high-accuracy structural and electronic properties of molecules and solids without the need of parameterization with a quantum mechanical method based on Density Functional Theory (DFT). Expand 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

Quickly computate the of energies and geometries of molecules and periodic systems with this classical molecular mechanics tool that employs a wide range of forcefields, including the COMPASS forcefield.

Scripting Component

Incorporate Materials Studio scripts into Pipeline Pilot protocols with this integration tool.

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