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.zipinput_examplerandom_B: inputs for random structure generation for the one-shot sampling of varying B terminationsrandom_H: inputs for random structure generation for the inital population of GCGAbatchOPT: inputs for batch optimization for one-shot sampling or the initial population of GCGAGCGA: inputs for GCGA with or without similarity constraintsresult_databaseASE database of all structures from minima searchesGCDFT.zipinput_exampleinput files for surface charging calculations of optimized slabsresult_databaseASE database of all GCDFT-calculated low energy local minimaGCGA and GCDFT calculations are performed using the workflow or wrapper in the GOCIA package (https://github.com/zishengz/gocia)