AIASSE – Ab Initio Augmented Structure Solving Engine
AIASSE is an open-source software package designed to deliver a comprehensive, multiscale description of disordered materials—from macroscopic experimental data down to atomic and electronic properties. Developed by our group at the University of Edinburgh, AIASSE seamlessly integrates empirical potential–based structure refinement (EPSR) with first-principles Density Functional Theory (DFT) calculations. This hybrid methodology provides a self-consistent workflow that bridges the gap between experimentally measured total scattering data and high-accuracy quantum mechanical simulations.
A full, detailed description of the methodology and aims can be found here: AIASSE- J. Chem. Phys.
Key Features
- Integrated Workflow: AIASSE couples large-scale EPSR simulations with DFT-based molecular dynamics in a self-consistent loop, refining atomic models and extracting key electronic properties on the fly.
- Material Characterization: The software offers advanced tools for evaluating both structural and electronic properties, including coordination analysis, entropy calculations, hydrogen bond network assessment, and electron localization.
- Comprehensive Analysis Tools: Users can analyze bond lengths, angles, dihedral distributions, dipole moments, diffusion coefficients, and even thermodynamic properties like viscosity and heat capacity—all within a single package.
- User-Friendly Interface: Designed for Linux systems, AIASSE features an integrated EPSR shell, a prebuilt model library, automated DFT input file generation, and support for high-throughput workflows.
- Versatile Applications: AIASSE has been successfully applied to a range of systems, including supercritical fluids (Krypton), network glasses (SiO₂), low-density amorphous ice (LDA), and complex liquid mixtures (water–methanol).
Why AIASSE?
Understanding the structure and properties of disordered materials is a long-standing challenge in materials science. Traditional approaches often compromise between macroscopic accuracy and atomic-level detail. AIASSE overcomes these limitations by:
- Merging Experimental and Computational Techniques: It uses experimental diffraction data to guide the simulation, while DFT calculations ensure accurate electronic structure and interatomic interactions.
- Providing a Holistic View: By refining atomic configurations iteratively, AIASSE offers insights into both the global structure and the local chemical environments that dictate material properties.
- Enabling Customization and Extensibility: With its modular design, researchers can easily adapt the software to new materials, modify analysis parameters, or extend the functionality as needed.
Get Started
AIASSE is available for download and contribution at our Git repository. Whether you’re investigating amorphous solids, exploring complex liquid mixtures, or developing new materials for advanced applications, AIASSE provides the tools you need to unlock a deeper understanding of your system.
