GAP/(M)ACE Developers & Users Meeting 2024
Location: CECAM-DE-MMS, Freie Universität Berlin, Institute of Computer Science
Organisers
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 contributed talks (20min) and posters. When submitting your participation request, please specify clearly in Your message whether you are applying for a contributed talk (20min) or a poster and include your abstract in Your message. In order to select the contributed talks and posters, we ask that all interested people also include a Motivation for attendance. If you have any questions please don't hesitate to reach out to glorani 'at' fhi.mpg.de or heenen 'at' fhi.mpg.de.
On-site participation: Since the number of on-site participants is limited, the selection of the accepted participants onsite will be based on the motivation included in the registration.
Online participation: will be possible (without a contribution).
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. Please indicate in Your message if you would like to apply for this housing-assistance.
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.
References
Miguel Caro (Aalto University) - Organiser
Germany
Giulia Glorani (Fritz-Haber-Institut der Max-Planck-Gesellschaft) - Organiser
Hendrik Heenen (Fritz-Haber-Institute of the Max-Planck-Society) - Organiser
Johannes Margraf (Fritz Haber Institute) - Organiser
United Kingdom
Albert Bartok-Partay (University of Warwick) - Organiser
Gabor Csanyi (University of Cambridge) - Organiser