Hagen Eckert

S. Divilov, S. Griesemer, M. Mehl, X. Campilongo, A. Zettel, and S. Curtarolo

Duke University, US

AFLOW – a computational material science ecosystem

The AFLOW software framework (aflow++) and web tools (aflow.org) are both crucial pillars in our quest to facilitate the discovery and design of new materials. In this talk, I will introduce aflow++, which offers a wide range of features and functionalities initially focused on developing a large and reliable materials database, now a valuable tool for many different material science questions. As the flexibility of aflow++ necessitates a significant level of complexity, parts of its tools are also available with simplified interfaces at aflow.org, making them accessible to users of all experience levels. The most significant part of the AFLOW web presence is undoubtedly the AFLOW database with its graphical and programmatic interfaces, allowing a global and diverse audience access to over 730 million high-quality computational material properties. In the second half of the talk, I will focus on the challenges of developing and maintaining a globally used software ecosystem. Finally, I will look at some of the discoveries in the field of complex materials made possible through the AFLOW ecosystem.