October 14, 2026

GSS News

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:…