BEGIN:VCALENDAR VERSION:2.0 PRODID:-//Memento EPFL// BEGIN:VEVENT SUMMARY:The atomic simulation environment ecosystem: Present and perspecti ves DTSTART;VALUE=DATE:20250623 DTSTAMP:20260501T000707Z UID:9a84c55c81027efc3c09f9f3d409135eca48d08751749efe325a66f4 CATEGORIES:Conferences - Seminars DESCRIPTION:You can apply to participate and find all the relevant informa tion (speakers\, abstracts\, program\,...) on the event website: https:// www.cecam.org/workshop-details/the-atomic-simulation-environment-ecosystem -present-and-perspectives-1373.\n\nRegistration is required to attend the full event\, take part in the social activities and present a poster at th e poster session (if any).  However\, the EPFL community is welcome to attend specific lectures without registration if the topic is of intere st to their research. Do not hesitate to contact the CECAM Event Manager i f you have any question.\n\nDescription\nAtomistic simulations are increas ingly widespread in modern condensed matter physics\, computational chemis try and materials science. They can provide insight into experimental data \, elucidate mechanisms underlying real-world processes and even help to d esign new materials with improved properties. A wide range of approaches f rom quantum chemistry to machine learning interatomic potentials (MLIPs) a re used\, with correspondingly wide-ranging software implementations. The diversity of software packages leads to different levels of user-friendlin ess\, interoperability\, and ease of automation. \nIt can be challenging to trace the origin of a calculation or ensure that the results used in a study are consistent\, and it can be costly to move from one research grou p to another with an incompatible set of in house tools. Without shared co llaborative tools\, high-level algorithms such as geometry optimisation or transition state search which are in principle code independent may inste ad be implemented in one particular package\, leaving the rest of the comm unity to create in-house variants for their own work.This inefficiency res ults both in needless duplication of effort and code and the increased pot ential for bugs.\nThe Atomic Simulation Environment (ASE) is a community -driven Python package that mitigates the N2 problem of maintaining pair wise interfaces between codes by providing standard data structures – pr incipally for atomic structures (the Atoms object) and calculation methods (the Calculator object) – as well as interfaces to ca. 100 file and ca. 30 simulation codes\, acting as useful "glue" for work spanning multiple packages. A 2017 paper describing ASE has attracted over 500 citations eve ry year for the past 5 years\, demonstrating the broad adoption of ASE [1] .\nASE integrates methods from ab-initio and classical molecular dynamics codes. In addition\, it can manipulate structures and run calculations\, p roviding a range of generic dynamics and geometry-optimisation routines wi th a toolkit for the further development of these methods. New high-level algorithms are written once and immediately available to users of establis hed atomistic codes. ASE is increasingly used as a lingua Franca for MLI P fitting and evaluation: for example the GAP\, ACE\, MACE\, CHGNET\, M3GN ET\, ALIGNFF and NEQUIP codes all use ASE to name but few\, and the OpenKI M knowledge base of interatomic models is strongly interfaced to ASE. The existence of ASE frees the developers of new packages to focus on novel as pects\, making use of existing tools for structure manipulation and dynami cs. \nWe are proposing to organise a CECAM workshop on ASE and its broade r community of dependent packages. We think this will be a good opportunit y to bring together developers and users of core ASE and other packages in its ecosystem. This workshop is timely because ASE has grown rapidly in recent years\, meaning that maintaining it is becoming a challenge for the core development team. At the same time\, ASE has effectively become a cr itical piece of research infrastructure for an increasingly broad communit y of users and developers. An effective way ahead has been identified thro ugh the establishment\, promotion and curation of an interoperable ecosyst em of packages rather than a monolithic code base. 24 such packages have  already been identified\; their authors are represented amongst our propos ed invited speakers. It is now critical to assemble a team of developers a nd end users to consider how to make this transition smoothly and sustaina bly.\nChallenges to be addressed at the workshop will include:\n\n What ar e the dominant current use cases of ASE? How will this change in the next 5 years?\n What functionality should the core ASE include?\n Are the curre nt Atoms and Calculator interfaces sufficient\, or do they need to be gene ralised? How should they be serialised to/from files?\n What can be moved from the core code to plugins?\n How can the promotion of a distributed ec osystem of plugin file-formats and calculators be catalysed?\n How can the development of the ASE ecosystem remain sustainable?\n Does a community g overnance model for ASE need to be established?\n\nReferences\n[1] A. Hjor th Larsen\, J. Jørgen Mortensen\, J. Blomqvist\, I. Castelli\, R. Christe nsen\, M. Dułak\, J. Friis\, M. Groves\, B. Hammer\, C. Hargus\, E. Herme s\, P. Jennings\, P. Bjerre Jensen\, J. Kermode\, J. Kitchin\, E. Leonhard Kolsbjerg\, J. Kubal\, K. Kaasbjerg\, S. Lysgaard\, J. Bergmann Maronsson \, T. Maxson\, T. Olsen\, L. Pastewka\, A. Peterson\, C. Rostgaard\, J. Sc hiøtz\, O. Schütt\, M. Strange\, K. Thygesen\, T. Vegge\, L. Vilhelmsen\ , M. Walter\, Z. Zeng\, K. Jacobsen\, J. Phys.: Condens. Matter\, 29\, 27 3002 (2017) LOCATION:BCH 2103 https://plan.epfl.ch/?room==BCH%202103 STATUS:CONFIRMED END:VEVENT END:VCALENDAR