The invention discloses an organic molecular
crystal construction method and
system. The method comprises the steps of receiving
crystal parameters to generate a
crystal, generating a crystal file according to a set format, forming core crystal data, and storing the core crystal data in a crystal
database; calling a corresponding crystal energy
calculation algorithm to calculate crystal energy according to the
crystal structure and preset energy precision; optimizing according to the
crystal structure and the calculated crystal energy, outputting a crystal parameter adjustment value accordingto an optimization
algorithm rule, adjusting the crystal parameter, turning to a crystal generation step, generating a new crystal, and forming an evolution relationship between the initial crystal and one or more optimized series crystals, and storing the mutual evolution information between the crystals in the crystal
database; According to the organic molecular crystal construction method and
system, optimization is conducted according to the
crystal structure and crystal energy through crystal evolution, crystal parameters are adjusted according to an optimization
algorithm, iteration is conducted in the crystal generation step, and the crystal structure with better properties is obtained through iterative optimization.