{"id":12397,"date":"2023-12-11T17:00:22","date_gmt":"2023-12-11T16:00:22","guid":{"rendered":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/?p=12397"},"modified":"2023-12-11T17:04:00","modified_gmt":"2023-12-11T16:04:00","slug":"coarse-graining-and-forecasting-atomic-material-simulations-with-descriptors","status":"publish","type":"post","link":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/2023\/12\/11\/coarse-graining-and-forecasting-atomic-material-simulations-with-descriptors\/","title":{"rendered":"Coarse-Graining and Forecasting Atomic Material Simulations with Descriptors"},"content":{"rendered":"<p>Atomic simulations offer unparalleled insight into materials and molecules.<br \/>\nHowever, most data is thrown away, as they cannot be easily stored or analysed.<br \/>\nThis is an important and general problem as interesting simulations are usually hard to predict.<\/p>\n<p>In Physical Review Letters, Thomas Swinburne, TSN-CINaM, shows that representations of atomic structure used in modern energy models also offer excellent data compression.<br \/>\nTrajectories can be easily stored, analysed and even forecasted, offering many perspectives for coarse-grained modelling.<br \/>\nFor example, the yielding transition in metals is manifest as a sharp change in the descriptor manifold dimension, generalising the classical metallurgical concept of the yield surface to a high-dimensional yield manifold.<br \/>\nFuture work will apply the approach to study currently intractable multi-scale simulation problems in materials.<\/p>\n<p>Thomas D. Swinburne &#8211; Phys. Rev. Lett. 131, 236101 &#8211; Published 8 December 2023<\/p>\n<h5><\/h5>\n<h5 class=\"authors\"><\/h5>\n","protected":false},"excerpt":{"rendered":"<p>A new publication in TSN Department<\/p>\n","protected":false},"author":16,"featured_media":12394,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[31],"tags":[],"aioseo_notices":[],"_links":{"self":[{"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/posts\/12397"}],"collection":[{"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/users\/16"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/comments?post=12397"}],"version-history":[{"count":5,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/posts\/12397\/revisions"}],"predecessor-version":[{"id":12403,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/posts\/12397\/revisions\/12403"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/media\/12394"}],"wp:attachment":[{"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/media?parent=12397"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/categories?post=12397"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cinam.univ-mrs.fr\/cinam\/en\/wp-json\/wp\/v2\/tags?post=12397"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}