GAP/(M)ACE Developers & Users Meeting 2024

CECAM Node Workshop

Start: Sep 17, 2024
End: Sep 20, 2024
Location: Institute of Computer Science of the Free University of Berlin, Takustrasse. 9, 14195, Berlin
Host: Hendrik Heenen, Miguel Caro, Gabor Csanyi, Albert Bartok-Partay, Johannes Margraf, Giulia Glorani

The countdown has begun for the upcoming CECAM Node Workshop: "GAP/(M)ACE Developers & Users Meeting 2024", which will take place from the 17th to the 20th of September at the Institute of Computer Science of the Free University of Berlin, Takustrasse. 9, 14195, Berlin. The workshop is organized by members of the Institute´s Theory Department , Unviersity of Warwick, Aalto University, and University of Cambridge. It is further supported by CECAM, Psi-K, DFG, and Freie Universität Berlin.

Machine-learned interatomic potentials (MLIPs) have emerged as a powerful tool to transport the predictive accuracy of first principles calculations to larger length and timescales. Importantly, MLIPs enable the accurate modeling of chemical reactivity, which is essential for handling complex processes in materials and is beyond the reach of classical potentials. Owing to their success, the field of MLIPs has seen exponential growth and the methodology is advancing very quickly. Keeping up with these developments, while ensuring the carefully groomed quality standards of the community, has become increasingly difficult for both new and experienced users and developers.

Among the many flavors of MLIPs, the methodologically related Gaussian Approximation Potentials (GAP), the Atomic Cluster Expansion (ACE) and its message-passing variant MACE, as well as their software packages are well-known and enjoy large and overlapping user bases. In the third GAP/(M)ACE Developers & Users Meeting workshop we aim to bring together the community developing GAP and (M)ACE as well as the user base for a deep exchange via lectures, hands-on sessions, contributed talks and a poster session to foster MLIP development and best practices in applications.

The workshop topics include:

- GAP and (M)ACE school with a basic introduction to data-driven atomistic simulation, atomic descriptors, the specifics of GAP, ACE, and MACE, and using the software packages QUIP, ACE1pack, ACEsuit/mace

- "What's new?" section with new methods and techniques for better software, scalability, parallelization, GPU porting, wrappers for automatic workflows for potential generation

- GAP/(M)ACE enabled science section with examples from various scientific fields to highlight the diverse ways of pushing the scales using GAP and (M)ACE

A main component of the workshop will be lectures which will be further complemented by contributed talks, hands-on sessions, and a poster presentation that allow more personal exchange on scientific and technical issues.

Registration deadline: 31^st July 2024.

We invite abstract submissions for contributed talks (20 min) and posters. Online screening of the talks will be available with registration. For further details and registration, see CECAM Website.

If you have any questions, please do not hesitate to contact Hendrik Heenen at heenen@fhi.mpg.de.