Main Event
Physical and life science
, , United Kingdom
2026-06-15 - 2026-06-19
helpdesk@cecam.org
Event Insights : Gain more knowledge on The Atomic Simulation Environment: Integration into Wider Community Projects - for publication and research. Atomistic simulations are increasingly widespread in modern condensed matter physics, computational chemistry, and materials science. A wide range of approaches from quantum chemistry to machine learning interatomic potentials (MLIPs) are used, with correspondingly wide-ranging software implementations. Because of this diversity, it can be challenging to track the origin and consistency of calculations and utilize the in-house tools of different research groups. Without shared collaborative tools, multiple variants of high-level and code-independent algorithms, such as geometry optimisation or transition state search, are implemented by multiple groups. This inefficiency results in both needless duplication of efforts, code and an increase in potential bugs or non-maintained code.
