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Despite these advantages, no transferable classical force fields within a rigid-ion framework reliably describe both pure and mixed-halide systems. We report here a transferable force field comprising Lennard-Jones and Coulomb terms for inorganic lead halides CsPb(I1\u2212xBrx)3. The force field is trained against density functional theory-computed energy\u2013volume equations of state over a wide range of structural deformations. The developed force field is benchmarked by reproducing structural and mechanical properties, pressure dependent structural behavior, and temperature-driven phase transitions for the pure and mixed halide perovskites. These results demonstrate the transferability and robustness of the proposed force field for large-scale simulations of halide perovskites.<\/jats:p>","DOI":"10.1063\/5.0343809","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T10:40:16Z","timestamp":1790851216000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Modeling of structure and phase transitions in CsPb(I1\u2212\n                    <i>x<\/i>\n                    Br\n                    <i>x<\/i>\n                    )3 using a DFT-parameterized transferable force field"],"prefix":"10.1063","volume":"165","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-6382-4448","authenticated-orcid":false,"given":"Praveen","family":"Nagaraju","sequence":"first","affiliation":[{"name":"Department of Chemistry, Indian Institute of Technology Dharwad , Dharwad 580011,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3040-4466","authenticated-orcid":false,"given":"Sudhir K.","family":"Sahoo","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Indian Institute of Technology Dharwad , Dharwad 580011,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,10,1]]},"reference":[{"key":"2026100106401359900_c1","doi-asserted-by":"publisher","first-page":"10775","DOI":"10.1021\/acsnano.0c08903","volume":"15","year":"2021","journal-title":"ACS Nano"},{"key":"2026100106401359900_c2","doi-asserted-by":"publisher","first-page":"4779","DOI":"10.1039\/d4ra08275c","volume":"15","year":"2025","journal-title":"RSC Adv."},{"key":"2026100106401359900_c3","doi-asserted-by":"publisher","first-page":"16164","DOI":"10.1002\/anie.202104812","volume":"60","year":"2021","journal-title":"Angew. 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