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Here, we demonstrate that energy-degenerate mirror-symmetric conformational pairs could provide a molecular-level basis for the observed paired conformations in solid-state flexible achiral molecules, a feature not explicitly considered in conventional structural analysis. Combining density functional theory (DFT) and Cambridge Structural Database (CSD) screening across diverse systems, it is demonstrated that energy-degenerate mirror conformer pairs typically cocrystallize in a 1:1 ratio. This packing characteristic is attributed to nearly equivalent molecular conformational energies and balanced intermolecular interactions. Selective crystallization of a single mirror conformer is rarely observed, and such behavior is enabled by specific molecular\u2013lattice symmetry matching, through which one conformational state is preferentially stabilized relative to its mirror counterpart. This work identifies mirror-symmetric conformational pairs as a critical dual building block, offering new insights into lattice symmetry selection and implications for crystal structure prediction (CSP).<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c01713","type":"journal-article","created":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T08:02:18Z","timestamp":1789977738000},"page":"11024-11029","source":"Crossref","is-referenced-by-count":0,"title":["1:1 Mirror-Symmetric\nConformational Pairs and Symmetry\nBreaking in Achiral Molecules"],"prefix":"10.1021","volume":"17","author":[{"given":"Shifan","family":"Xu","sequence":"first","affiliation":[{"name":"Tianjin University , , ,","place":["Tianjin, China, 300072"]},{"name":"Tianjin University , , , ,","place":["Tianjin, P R China, 300072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6430-7082","authenticated-orcid":true,"given":"Na","family":"Wang","sequence":"additional","affiliation":[{"name":"Tianjin University , , ,","place":["Tianjin, China, 300072"]},{"name":"Tianjin University , , , ,","place":["Tianjin, P R China, 300072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yaxin","family":"Liu","sequence":"additional","affiliation":[{"name":"Tianjin University , , ,","place":["Tianjin, China, 300072"]},{"name":"Tianjin University , , , ,","place":["Tianjin, P R China, 300072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8439-2774","authenticated-orcid":true,"given":"Ting","family":"Wang","sequence":"additional","affiliation":[{"name":"Tianjin University , , ,","place":["Tianjin, China, 300072"]},{"name":"Tianjin University , , , ,","place":["Tianjin, P R China, 300072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3358-5044","authenticated-orcid":true,"given":"Xin","family":"Huang","sequence":"additional","affiliation":[{"name":"Tianjin University , , ,","place":["Tianjin, China, 300072"]},{"name":"Tianjin University , , , ,","place":["Tianjin, P R China, 300072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6445-7737","authenticated-orcid":true,"given":"Hongxun","family":"Hao","sequence":"additional","affiliation":[{"name":"Tianjin University , , ,","place":["Tianjin, China, 300072"]},{"name":"Tianjin University , , , ,","place":["Tianjin, P R China, 300072"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,21]]},"reference":[{"issue":"11","key":"2026100109080322800_cit1","doi-asserted-by":"publisher","first-page":"1045","DOI":"10.1016\/j.trechm.2022.08.010","article-title":"Symmetry breaking for semiconductor\nphotocatalysis","volume":"4","author":"Di","year":"2022","journal-title":"Trends Chem."},{"issue":"8","key":"2026100109080322800_cit2","doi-asserted-by":"publisher","first-page":"3848","DOI":"10.1039\/D4CS01031K","article-title":"Breaking symmetry\nfor better catalysis: insights into single-atom catalyst design","volume":"54","author":"Cao","year":"2025","journal-title":"Chem. 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