{"id":233643,"date":"2026-06-19T04:48:00","date_gmt":"2026-06-19T08:48:00","guid":{"rendered":"https:\/\/testing.news-you-need.com\/index.php\/2026\/06\/19\/ai-model-predicts-hydrogen-atom-positions-in-crystal-structures\/"},"modified":"2026-06-19T06:20:17","modified_gmt":"2026-06-19T10:20:17","slug":"ai-model-predicts-hydrogen-atom-positions-in-crystal-structures","status":"publish","type":"post","link":"https:\/\/testing.news-you-need.com\/index.php\/2026\/06\/19\/ai-model-predicts-hydrogen-atom-positions-in-crystal-structures\/","title":{"rendered":"AI model predicts hydrogen atom positions in crystal structures"},"content":{"rendered":"<p><a href=\"https:\/\/www.chemistryworld.com\/news\/ai-model-fills-in-the-gaps-in-crystal-structures-by-placing-missing-hydrogen-atoms\/4023712.article\">AI model predicts hydrogen atom positions in crystal structures<\/a><\/p>\n<p><a href=\"https:\/\/www.chemistryworld.com\/news\/ai-model-fills-in-the-gaps-in-crystal-structures-by-placing-missing-hydrogen-atoms\/4023712.article\">https:\/\/www.chemistryworld.com\/news\/ai-model-fills-in-the-gaps-in-crystal-structures-by-placing-missing-hydrogen-atoms\/4023712.article<\/a><\/p>\n<p>Publish Date: <a href=\"publish_date]\">2026-06-19 04:48:00<\/a><\/p>\n<p>Source Domain: <a href=\"www.chemistryworld.com\">www.chemistryworld.com<\/a><\/p>\n<p>Here are 5 key points summarizing the article on an AI model capable of refining atomic positions in crystal structures:<\/p>\n<ul>\n<li>\n<p><strong>Refinement of Atomic Structure<\/strong>: An artificial intelligence (AI) model has been developed to accurately fill in or correct the positions of missing or incorrectly placed atoms such as hydrogen in crystal structures of inorganic materials.<\/p>\n<\/li>\n<li>\n<p><strong>Challenges in Determining Small Atom Positions<\/strong>: Determining the exact positions of hydrogen and similar small atoms in crystalline materials is difficult due to weak scattering of x-rays, leading to inaccuracies in simulating material structures.<\/p>\n<\/li>\n<li>\n<p><strong>AI Methodology<\/strong>: The model improves atomic positions by adding noise or additional data points and refining until the lowest energy crystal structure is produced, similar to filling empty areas in an image.<\/p>\n<\/li>\n<li>\n<p><strong>Training and Efficacy<\/strong>: The model was trained on data by removing hydrogen atom positions from known structures, and has shown good predictive success, accurately predicting crystal structures in 85% of instances and identifying more stable structures in another 12%.<\/p>\n<\/li>\n<li>\n<p><strong>Future Research and Applications<\/strong>: The AI tool holds significant promise for identifying and correcting errors in existing crystallographic data, aiding in material simulations and potentially in the design of new materials such as superconductors.<\/p>\n<\/li>\n<\/ul>\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>AI model predicts hydrogen atom positions in crystal structures https:\/\/www.chemistryworld.com\/news\/ai-model-fills-in-the-gaps-in-crystal-structures-by-placing-missing-hydrogen-atoms\/4023712.article Publish Date: 2026-06-19 04:48:00 Source&#8230;<\/p>\n","protected":false},"author":1,"featured_media":233645,"comment_status":"closed","ping_status":"","sticky":false,"template":"","format":"standard","meta":{"fifu_image_url":"https:\/\/d2cbg94ubxgsnp.cloudfront.net\/Pictures\/1024x536\/4\/1\/4\/549414_01izzieents0050_663764.jpg","fifu_image_alt":"","footnotes":""},"categories":[14],"tags":[20],"class_list":["post-233643","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-artificial-intelligence","tag-artificial-intelligence"],"_links":{"self":[{"href":"https:\/\/testing.news-you-need.com\/index.php\/wp-json\/wp\/v2\/posts\/233643"}],"collection":[{"href":"https:\/\/testing.news-you-need.com\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/testing.news-you-need.com\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/testing.news-you-need.com\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/testing.news-you-need.com\/index.php\/wp-json\/wp\/v2\/comments?post=233643"}],"version-history":[{"count":1,"href":"https:\/\/testing.news-you-need.com\/index.php\/wp-json\/wp\/v2\/posts\/233643\/revisions"}],"predecessor-version":[{"id":233647,"href":"https:\/\/testing.news-you-need.com\/index.php\/wp-json\/wp\/v2\/posts\/233643\/revisions\/233647"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/testing.news-you-need.com\/index.php\/wp-json\/wp\/v2\/media\/233645"}],"wp:attachment":[{"href":"https:\/\/testing.news-you-need.com\/index.php\/wp-json\/wp\/v2\/media?parent=233643"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/testing.news-you-need.com\/index.php\/wp-json\/wp\/v2\/categories?post=233643"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/testing.news-you-need.com\/index.php\/wp-json\/wp\/v2\/tags?post=233643"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}