Woodrow N. Wilson, John Michael Lane, Chinmoy Saha, Sony Severin, Vivek S. Bharadwaj, and Neeraj Rai, Nature of molybdenum carbide surfaces for catalytic hydrogen dissociation using machine-learned potentials: an ensemble-averaged perspective, Catalysis Science & Technology, 2025, 15, 1492-1505.
Initial coordinates, example input, and scripts for adding ghost atom grids.