Workshop Overview

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 [1]. 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) [1], the Atomic Cluster Expansion (ACE) [2] and its message-passing variant MACE [3], 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.  

General Information

Abstracts: We invite abstract submissions for a contributed poster presentation. When submitting your participation request, please specify clearly in Your message whether you would like to submit a contribution and include your abstract (also in Your message). Some abstract will be selected for an oral presentation (15 min + 5 min Q&A) after the submission deadline. If you have any questions, don't hesitate to reach out to glorani 'at' fhi.mpg.de or heenen 'at' fhi.mpg.de.

On-site participation: The workshop will take place in the Institute of Computer Science of the Free University of Berlin, Takustrasse. 9, 14195, Berlin, Germany. Since the number of on-site participants is limited, the selection of the accepted participants onsite will be based on the motivation and (if applicable) the abstract included in the registration.

Online participation: will be possible (streaming of lectures and tutorials only).

Abstract submission deadline: 31st July 2024.

On-campus housing: We will try to offer a limited amount of free accommodation for participants in the guest house of the Fritz Haber Institute (no breakfast included/offered). Please indicate in Your message if you would like to apply for this housing-assistance, we will contact you around the application deadline to let you know if we can offer you free accommodation.  

Objectives

Many development needs for GAP, ACE, and MACE still exist and thus the methods are still advancing fast on several fronts. For example, the inclusion of ML-parametrized physics-based models for long-range interactions (van der Waals and electrostatics) or descriptor compression for accelerated simulation, etc. Beyond the methodological capabilities of GAP, ACE, and MACE the standardization and automation of their fitting to first principles data has been a strong focus to increase accessibility to users, resulting in software for customizable workflows and quality control.[4]

Intensive feedback in these topics between all individuals will help guide future development efforts and improve and promote applications (including the newest features). To maximize its usefulness to a wide spectrum of attendants, the workshop will be split into three parts, following the three days of the event, including a (i) 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; a (ii) "What's new?" section with new methods and techniques for better software, scalability, parallelization, GPU porting, wrappers for automatic workflows for potential generation; a (iii) 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.  

We gratefully acknowledge the support by CECAM, the Psi-k Charity, Deutsche Forschungsgemeinschaft, and the Max-Planck-Gesellschaft.