A host of modules for analysing the structure and connectivity of materials and nanostructure, in detail.
Each module takes as input atomic coordinate files (in a simple .xyz format), either as a single snaphot or a dynamic trajectory output from molecular dynamics code, and characterizes sets of different types of attributes.
NCStats (for quantifying the average, and representative structures)
Bonding Environment statistics: Element-element bond fraction, 1st neighbour bonding environments, element-element average bond lengths
Signature cells characterization: Atomic environment characterization, atomic and global ordering parameters
Atomic coordination numbers: Elemental and total coordination histograms, elemental and total average coordination, coordination visualization
NCOrder (for characterizing the type of order)
Atomic packing fractions, and packing type characterization
Order parameters such as q6
Pre-crystallization ordering via spherical harmonic q6 bonds
NCChaos (for characterizing the type of disorder)
Global Lindemann Index
Local atomic Lindemann Index
NCHash (for fingerprinting)
Partial and total radial distribution functions, g(r)
Change in radial distribution functions, g(r)
Partial and total bond angle distributions
The current serial version is implemented for CPUs, but future plans include a GPU version. In additional to this, new modules are under development all the time, and the list will be updated as they become available.
For more information, contact the Principal Developer, Dr George Opletal or Project Leader, Dr Amanda Barnard.