Graph‐Based Similarity Algorithm Accelerates DFT Modelling of Catalyst Surfaces

June 23, 2025
Accurate modelling of atomic‐scale interactions on material surfaces underpins the design of next-generation energy storage and conversion devices. Density Functional Theory (DFT) usually used in industry simulations can resolve electronic structures and adsorption energies, but the number of possible surface configurations grows combinatorially, making exhaustive studies infeasible with current computing resources. To tackle this, Siddharth

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