Dataset from ACS Catal. paper: "Off-equilibrium reactivity of boron-enriched metal diboride surfaces in electro-reduction conditions"

Dataset from ACS Catal. paper: "Off-equilibrium reactivity of boron-enriched metal diboride surfaces in electro-reduction conditions" GCGA.zip input_example random_B: inputs for random structure generation for the one-shot sampling of varying B terminations random_H: inputs for random structure generation for the inital population of GCGA batchOPT: inputs for batch optimization for one-shot sampling or the initial population of GCGA GCGA: inputs for GCGA with or without similarity constraints result_databaseASE database of all structures from minima searches GCDFT.zip input_exampleinput files for surface charging calculations of optimized slabs result_databaseASE database of all GCDFT-calculated low energy local minima GCGA and GCDFT calculations are performed using the workflow or wrapper in the GOCIA package (https://github.com/zishengz/gocia)