Features

  • Pure Python-based architecture

  • Support to simulate the XRD (X-Ray Diffraction) pattern

  • Generating 3D 2D 1D 0D、 van der Waals (vdW)crystal 、MOF structures and Other structures with symmetry constraints

  • Restart the search at any time during the search

  • Support JSON format as input, be concise and easy to use

  • First-principles genetic algorithm (GA) for structural search

  • AISP currently interfaces with Vienna Ab initio Simulation Package (VASP) to perform local optimizations in energy and force

  • AISP will support simulated annealing algorithm, and many hybrid optimization algorithms to do structure search

  • AISP will support PWDFT, Quantum ESPRESSO, Gaussian, Openmx, Siesta ... etc as optimizers in the future

AISP Features Visualization