Fig. 1: A diagram of the workflow used to prepare the systems for computation and generate the final PL-REX geometries, as well as the SQM2.20 score evaluation itself.
Steps involving SQM calculations are shown in blue.
Fig. 1: A diagram of the workflow used to prepare the systems for computation and generate the final PL-REX geometries, as well as the SQM2.20 score evaluation itself. | Nature Communications
