Exploratory digital alchemy for colloidal crystal discovery (opens in new tab)

Digital Alchemy (DA), introduced by Van Anders et al., is a statistical mechanics-based generalized thermodynamic ensemble method that employs computer simulations to optimize colloidal particle design. This approach applies the principles of statistical mechanics to predict and tailor particle attributes that lead to desired self-assembled structures or material properties. However, as an inverse design method, its main limitation is that the...