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We introduce a functional group isosterism substitution strategy that expands the prevailing \u201cNH\n                    <jats:sub>2\u2013<\/jats:sub>\n                    C\u2013C\u2013NO\n                    <jats:sub>2<\/jats:sub>\n                    \u201d motif to the aminofurazan unit, thereby enlarging accessible chemistries for 2D architectures. From an initial pool of 2832 candidates generated by database mining and high\u2010throughput enumeration, a tiered screening process incorporating virtual assessment and cross\u2010scale stability evaluation was employed. This process narrowed the focus to two high\u2010priority targets (\n                    <jats:bold>3<\/jats:bold>\n                    and\n                    <jats:bold>12<\/jats:bold>\n                    ), which were subsequently synthesized and structurally confirmed to exhibit the desired layer crystal packing. Both synthesized materials demonstrate a highly desirable combination of high thermal stability, low mechanical sensitivity, and robust detonation performance. Most significantly,\n                    <jats:bold>12<\/jats:bold>\n                    achieves a superior balance by exceeding TATB in detonation velocity, detonation temperature, and heat of detonation while retaining comparable insensitivity, highlighting the strategy's capacity to balance energy and safety. The results close the computation\u2010experiment loop for 2D energetic crystals discovery and establish aminofurazan as a versatile energetic building block. More broadly, the strategy is generalizable to additional isosteres, such as aminotriazole derivatives, providing a principled blueprint for co\u2010optimizing energy and safety in next\u2010generation low\u2010sensitivity energetic materials.\n                  <\/jats:p>","DOI":"10.1002\/advs.202523693","type":"journal-article","created":{"date-parts":[[2026,4,15]],"date-time":"2026-04-15T15:45:40Z","timestamp":1776267940000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Isosteric Substitution Enables Rational Design of Two\u2010Dimensional Energetic Crystals"],"prefix":"10.1002","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2603-0078","authenticated-orcid":false,"given":"Linyuan","family":"Wen","sequence":"first","affiliation":[{"name":"Xi'an Modern Chemistry Research Institute  Xi'an P.R. 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