biostudies-literatureRodriguez-Segundo RMinistry of Economy, Industry and CompetitivenessMinisterio de ciencia e innovacion, SpainEuropean Cooperation in Science and Technology1654https://www.ebi.ac.uk/biostudies/studies/S-EPMC8924895biostudies-literatureUnknown27(5)Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a direct impact on research fields, such as chemistry, climate, biology, and industry. Ions play a crucial role in the structure of the surrounding network of water molecules as they can either weaken or strengthen it. Gaining a thorough understanding of the underlying forces from small clusters to bulk solutions is still challenging, which motivates further investigations. Through a systematic analysis of the interaction energies obtained from high-level electronic structure methodologies, we assessed various dispersion-corrected density functional approaches, as well as ab initio-based data-driven potential models for halide ion-water clusters. We introduced an active learning scheme to automate the geMolecules (Basel, Switzerland)A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters.PMC8924895FIS2017-83157-PPID2020-114654GD-I00Cost action: CA18212(MD-GAS)IND2017/AMB-7696Prosmiti RRodriguez-Segundo RArismendi-Arrieta DJfalseA Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters.Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a direct impact on research fields, such as chemistry, climate, biology, and industry. Ions play a crucial role in the structure of the surrounding network of water molecules as they can either weaken or strengthen it. Gaining a thorough understanding of the underlying forces from small clusters to bulk solutions is still challenging, which motivates further investigations. Through a systematic analysis of the interaction energies obtained from high-level electronic structure methodologies, we assessed various dispersion-corrected density functional approaches, as well as ab initio-based data-driven potential models for halide ion-water clusters. We introduced an active learning scheme to automate the ge2022-01-01T00:00:00Z2022 Mar2025-04-19T00:51:42.878Z2025-04-07T11:45:45.745ZS-EPMC89248953526875710.3390/molecules27051654