Key challenges that we plan to tackle in the workshop:

  • Energy evaluation: is it better to pair accurate approaches with advanced phase space sampling algorithms, or focus on perfecting inexpensive approximations (interatomic potentials, non-self-consistent functionals)?
  • Phase space exploration: coarse-graining is an effective way to remove degrees of freedom in phase space explorations, but how do we deal with the limitations?
  • Pre-screening structures: offers a great advantage, but how can this be done well? Fast sampling with lower accuracy methods often miss important regions of phase space.
  • Search target: can we efficiently extract not only global and local minima, but also the barriers between them? Alternatively, can we directly target desired properties?
  • Parallelisation potential: how well are we taking advantages of the massive HPC resources available?
  • Data storage: Structure search efforts often generate a wealth of additional, useful data. How can existing or future repositories be exploited to make most use of the computational effort?