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Molecular Science Computing Facility- Other Application Software at MSCF
Material Sciences Software - Cerius 2
Cerius 2 provides an easy-to-use simulation and modeling environment, offering a broad range of scientific application modules.The MSCF has the selected Cerius 2 modules listed below. To access this software, please contact the MSCF Scientific Consultants by sending e-mail to mscf-consulting@emsl.pnl.gov.
C2-Crystal Builder | C2-Surface Builder | C2-DMol3 Solid State | C2-CASTEP
- Cerius2 - Home Page
- The home page for Accelrys' Cerius 2. Gives descriptions of all their modules
C2-Crystal Builder
- construct and display any 3D periodic molecular structure
- build inorganic, molecular, and polymer crystals display structures from crystallographic databases
- input symmetry using standard space group symbols (symmetry copies and bonding are automatically generated)
- enter individual symmetry operators, allowing symmetry to be edited
- construct a "P1 superlattice" from the asymmetric unit and symmetry operators
- display a single unit cell or an array of cells up to 20x20x20
- display crystallographic planes specified by Miller indices
- facet a crystal along a set of planes
- display thermal ellipsoids, enabling visualization of temperature factors
C2-Surface Builder
- build 2D periodic models to investigate surface chemistry and structure
- "cleave" a surface out of a crystal by giving the Miller indices of the surface
- automatically create the minimum 2D periodic net in the specified plane (Surface Builder works out which atoms are incorporated and generates the bonding)
- display the 2D cell within the 3D crystal structure
- enter 2D cell parameters and atompositions to build surfaces "from scratch"
- display a single unit surface cell or an array of cells up to 40x40
- preserve whole molecules during surface cleaving
C2-DMol3 Solid State
C2-DMol3 is a density functional theory (DFT) program with the unique ability to handle either molecular clusters or periodic systems. DMol3 allows you to understand the reactivity and properties of a broad range of systems, including organic molecules, organometallics, inorganic solids, and surfaces.
C2-CASTEP
CASTEP is a quantum mechanics module used to simulate the properties of solids, interfaces, and surfaces for a wide range of materials classes including ceramics, semiconductors, and metals. You can determine quantities such as geometric structure, energies, band-structures, and charge density.