AISP

We implement a crystal structure prediction package AISP which offers generating structure with symmetry constraints combined with a first-principles genetic algorithm (GA) for structural search. AISP is written in Python and C++, and currently interfaces with Vienna Ab initio Simulation Package (VASP) to perform local optimizations in energy and force.

A flexiable framework of input parameters is also established based on JSON format to make AISP user-friendly.