AISP Is Structure Predictor
"To explore the interplay of experiment, theory and computation in Materials Genome"
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
Read more...Features
Generating 3D, 2D, 1D ,0D crystal Structures with symmetry restriction
XRD simulation support
Genetic Algorithm to do global search in PES(potential energy surface)
JSON format input
Read more...Release notes
Version 1.1.0 (2025.5.25)
Fixed some bugs, improving the stability and robustness of AISP.
Version 1.0.6 (2024.10.8)
Added the van der Waals molecular crystal structure generation module
Version 1.0.5 (2023.5.10)
Added the 0-dimensional molecular structure generation module
Version 1.0.2 (2022.6.12)
Fixed some bugs, Added the function of structural similarity detection
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++