Santiago Morandi

BenchmarkingUniversal Machine-Learning InteratomicPotentials for Accelerated Adsorption Energy Evaluation with DFT Single-PointCalculations

Abstract Adsorption-energy calculations are essential for understanding molecule–surface interactions, but full DFT optimization remains too expensive for high-throughput screening. Here, we use a DFT single-point workflow as a platform to benchmark universal machine-learning int...