The workshop will cover the following core topics:

crystal structure prediction theory; hands-on prediction of rigid molecules; hands-on prediction of conformationally flexible molecules: hands-on prediction of multi-component molecular crystals (co-crystals, solvates, salts); re-optimisation of crystal structures (e.g. with solid state density functional theory, machine learned potentials); threshold Monte Carlo (landscape analysis, reducing overprediction).

Optional topics: templating CSP (fast CSP using structural landscapes of related molecules), disorder, mixed crystals, phonons, CSP-guided chemical space exploration.

A working level of use of Linux and high-performance computing is required to perform hands-on sessions during the workshop. We can point applicants to appropriate material for learning the required computing skills in advance of the workshop.

The workshop will be held at the University of Southampton, Southampton, UK. The workshop will be held over 27-29 July 2026, with full days on 27 and 28 July and a part day on 29 July.

The COST Action BEST-CSP can support a number of participants of this workshop. Priority will be given to young researchers (YRI) from ITC countries. Please make sure that you possess an e-cost account to facilitate reimbursement of your trip.