AISP Is Structure Predictor

Introduction

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 VASP to perform local optimizations in energy and force

Features

Generating 3D, 2D, 1D crystal Structures with symmetry restriction

XRD simulation support

Genetic Algorithm to do global search in PES(potential energy surface)

JSON format input

Release notes

Version 1.0.1 (2021.1.5)

XRD simulation support

Version 1.0.0 (2020.11.22)

The first edition of AISP was written in Python/C++