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Here, we develop a machine learning potential based on Chebyshev polynomials to study the insensitive energetic material 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) under detonation. We discuss a strategy for constructing diverse training data needed to capture the complex chemistry of TATB. Our potential demonstrates strong transferability across a wide range of thermodynamic conditions and other explosives, enabling accurate and reliable chemical modeling of organic materials under extreme conditions. The efficiency of our approach allows for simulations over several nanoseconds and for large system sizes, providing detailed insights into the chemistry of shocked TATB. The model accurately reproduces experimental Hugoniot equation of state data, and our simulations reveal the rapid formation of nitrogen-rich carbon clusters following shock. The methods and datasets developed here offer a robust framework for accurate chemical modeling of other shocked organic energetic materials.<\/jats:p>","DOI":"10.1063\/5.0312621","type":"journal-article","created":{"date-parts":[[2026,2,13]],"date-time":"2026-02-13T12:24:44Z","timestamp":1770985484000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Enabling accurate chemical modeling of shocked energetic materials using a machine learning interatomic potential"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9465-9361","authenticated-orcid":false,"given":"Cong Huy","family":"Pham","sequence":"first","affiliation":[{"name":"Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory 1 , Livermore, California 94550,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3052-2128","authenticated-orcid":false,"given":"Nir","family":"Goldman","sequence":"additional","affiliation":[{"name":"Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory 1 , Livermore, California 94550,","place":["USA"]},{"name":"Department of Chemical Engineering, University of California 2 , Davis, California 95616,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9437-7700","authenticated-orcid":false,"given":"Laurence E.","family":"Fried","sequence":"additional","affiliation":[{"name":"Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory 1 , Livermore, California 94550,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3438-9064","authenticated-orcid":false,"given":"Rebecca K.","family":"Lindsey","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, University of Michigan 3 , Ann Arbor, Michigan 48109,","place":["USA"]},{"name":"Department of Materials Science and Engineering, University of Michigan 4 , Ann Arbor, Michigan 48109,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2408-0047","authenticated-orcid":false,"given":"Jim A.","family":"Gaffney","sequence":"additional","affiliation":[{"name":"Lawrence Livermore National Laboratory 5 , Livermore, California 94550,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4107-3831","authenticated-orcid":false,"given":"Peer-Timo","family":"Bremer","sequence":"additional","affiliation":[{"name":"Computing Directorate, Lawrence Livermore National Laboratory 6 , Livermore, California 94550,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2026,2,13]]},"reference":[{"key":"2026021307243673900_c1","doi-asserted-by":"publisher","first-page":"440","DOI":"10.1038\/333440a0","article-title":"Diamonds in detonation soot","volume":"333","year":"1988","journal-title":"Nature"},{"key":"2026021307243673900_c2","doi-asserted-by":"publisher","first-page":"3819","DOI":"10.1038\/s41467-019-11666-z","article-title":"Detonation synthesis of carbon nano-onions via liquid carbon condensation","volume":"10","year":"2019","journal-title":"Nat. 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