A Dataset of 36,131 Molecules with Calculated Detonation Performance Metrics
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资源简介：
Dataset for release alongside the paper "Active Learning for Generalizable Detonation Performance Prediction of Energetic Materials". Preprint: https://arxiv.org/abs/2604.08744 This dataset includes detonation performance metrics calculated using the Kamlet-Jacobs equations and DFT-computed thermodynamic properties for more than 36k molecules with energetic characteristics. Details about units and descriptions of each column are available in the attached abstract. This dataset has been approved for unlimited release under LA-UR-26-23618.
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Zenodo创建时间：
2026-05-26
