Documentation

Model creation: It has a powerful prototype library of ICSD, PCD and ASM structures, supporting the creation of various crystal structures; Modular construction of single crystal, polycrystalline, composite polycrystalline, core-shell structure, doping structure, surface structure, interface structure, dislocation structure, crack structure, nanowires, nanoribbons, nanopillars, nanomultilayers and other models; Modeling toolbox Atomkit supporting dozens of model detail adjustment schemes, crystal modeling toolbox Cryskit supporting 230 space groups, and surface/interface modeling toolbox Surfkit supporting any complex high index crystallographic planes, etc.

Calculation simulation: SPaMD Visualizer provides a simple and easy-to-use modular graphical interface; Support the SPaMD Simulator independently developed by the research group, and provide the interface of free open-source software LAMMPS Simulator (support user-defined high-throughput GUI interface), and integrate rich functional integration modules such as quantum mechanics computational software VASP (support user-defined high-throughput GUI interface); Support synchronous, parallel, and parallel manipulation under Windows interface, such as: dozens of high-throughput computing software ASURF, AELAS, ADAIS, AEDOS, ABAND, etc; High throughput simulation software: AMELT, ACOEN, ANNEA, AINDE

Performance prediction: It includes rich functions such as static performance prediction and dynamic behavior simulation, realizing high-throughput full process large-scale simulation, such as high-throughput screening of crack tip stress intensity factors, high-throughput task concurrency of indentation simulation under different load conditions, high-throughput simulation of interface mechanical response under continuous torsion, etc. The realization of various functions depends on the user interface of the whole process automation design and the calculation simulation engine. For example, SPaMD Simulator and LAMMPS Simulator are used for classical mechanical calculation simulation, VASP is used for quantum mechanical calculation, etc.

Results analysis: Two sets of structural analysis software independently developed by the research group, AACSD and AADIS, are embedded, which not only provide conventional CNA, CSP, CNP, BAA and other analysis methods, but also support the analysis technologies proposed by the research group, such as orientation analysis OIM, LCO, vector analysis NTA, IDA, SVA and so on. Visualization analysis of 2D and 3D data is realized based on 3D isosurface sampling and ADS lighting model: VASPA and GAUSA not only support visualization analysis of 2D data such as complex energy band structure and electronic density of state, but also support visualization analysis of complex 3D data such as charge density, local potential, wave function and Fermi surface. It supports a variety of high-resolution graphics and image formats, and supports a variety of color matching, mapping, and rendering schemes.

The software platform is written in highly portable C++language, which realizes the core graphics and image processing function without heavily relying on the third-party library. It has simple and efficient characteristics, provides user-defined GUI design interface, and is easy to expand new functions.