Materials Software and Data Group

The Materials Software and Data group focuses on developing advanced simulation software and algorithms to understand and characterise novel materials, with particular focus on spectroscopies measured at PSI (e.g. core-level spectroscopies, muon spectroscopies). 

Simulation services are provided to researchers at PSI and worldwide, by making simulation capabilities easily accessible via an open-science platform, based on the AiiDA workflow engine, the AiiDAlab simulation platform, and the Materials Cloud web portal. The platform combines automated high-throughput simulations, accessible web interfaces, and open curated datasets. 

The long-term goal of the group is to accelerate materials discovery and characterization by enabling autonomous laboratories, that combine automated simulations with robotic experiments, driven by autonomous algorithms.

The research of the MSD group is supported by several projects. They are listed in the Project page of the LMS laboratory.

In addition, the group develops and maintains several open-source software codes, as well as the web-based open science portal Materials Cloud, listed in the Software page of the LMS laboratory.