Research Data Supporting "Inverse Design of Bespoke Interatomic Potentials via Information-Matching Active Learning"

Overview This dataset contains the research data supporting the study “Inverse Design of Bespoke Interatomic Potentials via Active Learning by Information-Matching.” The data were generated as part of a computational investigation of active learning strategies for the inverse design of interatomic potentials using an information-matching approach, with the goal of targeting accurate predictions of plastic strength. Accompanying GitHub repository: https://github.com/yonatank93/information-matching_eam-strength Specific requirements Orchestrator information-matching QUESTS Content eam-snap - Containing scripts and data for the cases fitted to EAM and SNAP proxy ground truth. These 2 cases are combined into a single folder because they use the same dataset. dft - Containing scripts and data for the case fitted to DFT ground truth. download_additional_data.py - A utility script to download the additional data. Contact For questions about the code or data, please contact Yonatan Kurniawan at [e-mail].