{"id":391,"date":"2025-06-10T11:15:33","date_gmt":"2025-06-10T03:15:33","guid":{"rendered":"http:\/\/ideas.zhut.group\/?page_id=391"},"modified":"2025-06-11T15:55:00","modified_gmt":"2025-06-11T07:55:00","slug":"inverse-design-on-various-materials-systems","status":"publish","type":"page","link":"http:\/\/ideas.zhut.group\/index.php\/inverse-design-on-various-materials-systems\/","title":{"rendered":"Inverse Design on Various Materials Systems"},"content":{"rendered":"\n<p class=\"has-eb-garamond-font-family has-medium-font-size\" style=\"font-style:normal;font-weight:400\">Ultimately, theoretical work must translate into practical applications. Rational materials design benefits significantly from computationally screening large candidate libraries.\u00a0In our group, we employ highly accurate first-principles calculations to perform inverse design across diverse materials systems \u2013 including photovoltaics, semiconductors, LEDs, etc.\u00a0Leveraging efficient first-principles software and machine learning techniques,\u00a0we aim to build a comprehensive materials genome database, which will incorporate diverse DFT-calculated properties (structural, electronic, optical, defect-related, transport, etc.).\u00a0Furthermore, we like to collaborate with experimentalists to explore how machine learning models, trained on this database, can accelerate the discovery of novel materials systems.\u00a0These includes the inverse design based on the following materials properties: <\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li class=\"has-eb-garamond-font-family has-medium-font-size\" style=\"font-style:normal;font-weight:400\">Detailed Surface Structure and Passivations<\/li>\n\n\n\n<li class=\"has-eb-garamond-font-family has-medium-font-size\" style=\"font-style:normal;font-weight:400\">Defect Properties <\/li>\n\n\n\n<li class=\"has-eb-garamond-font-family has-medium-font-size\" style=\"font-style:normal;font-weight:400\">Ion Migration Properties <\/li>\n\n\n\n<li class=\"has-eb-garamond-font-family has-medium-font-size\" style=\"font-style:normal;font-weight:400\">Structural, Electronic, and Optical Properties<\/li>\n<\/ul>\n\n\n\n<figure class=\"wp-block-gallery has-nested-images columns-default is-cropped wp-block-gallery-1 is-layout-flex wp-block-gallery-is-layout-flex\">\n<figure data-wp-context=\"{&quot;imageId&quot;:&quot;69d7bab81f9bb&quot;}\" data-wp-interactive=\"core\/image\" data-wp-key=\"69d7bab81f9bb\" class=\"wp-block-image size-full has-custom-border wp-lightbox-container\"><img loading=\"lazy\" decoding=\"async\" width=\"1810\" height=\"1372\" data-wp-class--hide=\"state.isContentHidden\" data-wp-class--show=\"state.isContentVisible\" data-wp-init=\"callbacks.setButtonStyles\" data-wp-on--click=\"actions.showLightbox\" data-wp-on--load=\"callbacks.setButtonStyles\" data-wp-on-window--resize=\"callbacks.setButtonStyles\" data-id=\"534\" src=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JACS.png\" alt=\"Surface Structure\" class=\"wp-image-534\" style=\"border-radius:18px;box-shadow:var(--wp--preset--shadow--natural)\" srcset=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JACS.png 1810w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JACS-300x227.png 300w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JACS-1024x776.png 1024w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JACS-768x582.png 768w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JACS-1536x1164.png 1536w\" sizes=\"auto, (max-width: 1810px) 100vw, 1810px\" \/><button\n\t\t\tclass=\"lightbox-trigger\"\n\t\t\ttype=\"button\"\n\t\t\taria-haspopup=\"dialog\"\n\t\t\taria-label=\"\u653e\u5927\"\n\t\t\tdata-wp-init=\"callbacks.initTriggerButton\"\n\t\t\tdata-wp-on--click=\"actions.showLightbox\"\n\t\t\tdata-wp-style--right=\"state.imageButtonRight\"\n\t\t\tdata-wp-style--top=\"state.imageButtonTop\"\n\t\t>\n\t\t\t<svg xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"12\" height=\"12\" fill=\"none\" viewBox=\"0 0 12 12\">\n\t\t\t\t<path fill=\"#fff\" d=\"M2 0a2 2 0 0 0-2 2v2h1.5V2a.5.5 0 0 1 .5-.5h2V0H2Zm2 10.5H2a.5.5 0 0 1-.5-.5V8H0v2a2 2 0 0 0 2 2h2v-1.5ZM8 12v-1.5h2a.5.5 0 0 0 .5-.5V8H12v2a2 2 0 0 1-2 2H8Zm2-12a2 2 0 0 1 2 2v2h-1.5V2a.5.5 0 0 0-.5-.5H8V0h2Z\" \/>\n\t\t\t<\/svg>\n\t\t<\/button><\/figure>\n\n\n\n<figure data-wp-context=\"{&quot;imageId&quot;:&quot;69d7bab82177c&quot;}\" data-wp-interactive=\"core\/image\" data-wp-key=\"69d7bab82177c\" class=\"wp-block-image size-full has-custom-border wp-duotone-grayscale wp-lightbox-container\"><img loading=\"lazy\" decoding=\"async\" width=\"1650\" height=\"1164\" data-wp-class--hide=\"state.isContentHidden\" data-wp-class--show=\"state.isContentVisible\" data-wp-init=\"callbacks.setButtonStyles\" data-wp-on--click=\"actions.showLightbox\" data-wp-on--load=\"callbacks.setButtonStyles\" data-wp-on-window--resize=\"callbacks.setButtonStyles\" data-id=\"533\" src=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Nature-1.png\" alt=\"Surface Passivations\" class=\"wp-image-533\" style=\"border-radius:18px;box-shadow:var(--wp--preset--shadow--natural)\" srcset=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Nature-1.png 1650w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Nature-1-300x212.png 300w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Nature-1-1024x722.png 1024w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Nature-1-768x542.png 768w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Nature-1-1536x1084.png 1536w\" sizes=\"auto, (max-width: 1650px) 100vw, 1650px\" \/><button\n\t\t\tclass=\"lightbox-trigger\"\n\t\t\ttype=\"button\"\n\t\t\taria-haspopup=\"dialog\"\n\t\t\taria-label=\"\u653e\u5927\"\n\t\t\tdata-wp-init=\"callbacks.initTriggerButton\"\n\t\t\tdata-wp-on--click=\"actions.showLightbox\"\n\t\t\tdata-wp-style--right=\"state.imageButtonRight\"\n\t\t\tdata-wp-style--top=\"state.imageButtonTop\"\n\t\t>\n\t\t\t<svg xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"12\" height=\"12\" fill=\"none\" viewBox=\"0 0 12 12\">\n\t\t\t\t<path fill=\"#fff\" d=\"M2 0a2 2 0 0 0-2 2v2h1.5V2a.5.5 0 0 1 .5-.5h2V0H2Zm2 10.5H2a.5.5 0 0 1-.5-.5V8H0v2a2 2 0 0 0 2 2h2v-1.5ZM8 12v-1.5h2a.5.5 0 0 0 .5-.5V8H12v2a2 2 0 0 1-2 2H8Zm2-12a2 2 0 0 1 2 2v2h-1.5V2a.5.5 0 0 0-.5-.5H8V0h2Z\" \/>\n\t\t\t<\/svg>\n\t\t<\/button><\/figure>\n<\/figure>\n\n\n\n<figure class=\"wp-block-gallery has-nested-images columns-default is-cropped wp-block-gallery-2 is-layout-flex wp-block-gallery-is-layout-flex\">\n<figure data-wp-context=\"{&quot;imageId&quot;:&quot;69d7bab821efa&quot;}\" data-wp-interactive=\"core\/image\" data-wp-key=\"69d7bab821efa\" class=\"wp-block-image size-full has-custom-border wp-lightbox-container\"><img loading=\"lazy\" decoding=\"async\" width=\"1696\" height=\"1208\" data-wp-class--hide=\"state.isContentHidden\" data-wp-class--show=\"state.isContentVisible\" data-wp-init=\"callbacks.setButtonStyles\" data-wp-on--click=\"actions.showLightbox\" data-wp-on--load=\"callbacks.setButtonStyles\" data-wp-on-window--resize=\"callbacks.setButtonStyles\" data-id=\"538\" src=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/AM-1.png\" alt=\"\" class=\"wp-image-538\" style=\"border-radius:18px;box-shadow:var(--wp--preset--shadow--natural)\" srcset=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/AM-1.png 1696w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/AM-1-300x214.png 300w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/AM-1-1024x729.png 1024w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/AM-1-768x547.png 768w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/AM-1-1536x1094.png 1536w\" sizes=\"auto, (max-width: 1696px) 100vw, 1696px\" \/><button\n\t\t\tclass=\"lightbox-trigger\"\n\t\t\ttype=\"button\"\n\t\t\taria-haspopup=\"dialog\"\n\t\t\taria-label=\"\u653e\u5927\"\n\t\t\tdata-wp-init=\"callbacks.initTriggerButton\"\n\t\t\tdata-wp-on--click=\"actions.showLightbox\"\n\t\t\tdata-wp-style--right=\"state.imageButtonRight\"\n\t\t\tdata-wp-style--top=\"state.imageButtonTop\"\n\t\t>\n\t\t\t<svg xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"12\" height=\"12\" fill=\"none\" viewBox=\"0 0 12 12\">\n\t\t\t\t<path fill=\"#fff\" d=\"M2 0a2 2 0 0 0-2 2v2h1.5V2a.5.5 0 0 1 .5-.5h2V0H2Zm2 10.5H2a.5.5 0 0 1-.5-.5V8H0v2a2 2 0 0 0 2 2h2v-1.5ZM8 12v-1.5h2a.5.5 0 0 0 .5-.5V8H12v2a2 2 0 0 1-2 2H8Zm2-12a2 2 0 0 1 2 2v2h-1.5V2a.5.5 0 0 0-.5-.5H8V0h2Z\" \/>\n\t\t\t<\/svg>\n\t\t<\/button><\/figure>\n\n\n\n<figure data-wp-context=\"{&quot;imageId&quot;:&quot;69d7bab82241a&quot;}\" data-wp-interactive=\"core\/image\" data-wp-key=\"69d7bab82241a\" class=\"wp-block-image size-full has-custom-border wp-lightbox-container\"><img loading=\"lazy\" decoding=\"async\" width=\"1802\" height=\"1310\" data-wp-class--hide=\"state.isContentHidden\" data-wp-class--show=\"state.isContentVisible\" data-wp-init=\"callbacks.setButtonStyles\" data-wp-on--click=\"actions.showLightbox\" data-wp-on--load=\"callbacks.setButtonStyles\" data-wp-on-window--resize=\"callbacks.setButtonStyles\" data-id=\"539\" src=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Small-1.png\" alt=\"\" class=\"wp-image-539\" style=\"border-radius:18px;box-shadow:var(--wp--preset--shadow--natural)\" srcset=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Small-1.png 1802w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Small-1-300x218.png 300w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Small-1-1024x744.png 1024w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Small-1-768x558.png 768w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/Small-1-1536x1117.png 1536w\" sizes=\"auto, (max-width: 1802px) 100vw, 1802px\" \/><button\n\t\t\tclass=\"lightbox-trigger\"\n\t\t\ttype=\"button\"\n\t\t\taria-haspopup=\"dialog\"\n\t\t\taria-label=\"\u653e\u5927\"\n\t\t\tdata-wp-init=\"callbacks.initTriggerButton\"\n\t\t\tdata-wp-on--click=\"actions.showLightbox\"\n\t\t\tdata-wp-style--right=\"state.imageButtonRight\"\n\t\t\tdata-wp-style--top=\"state.imageButtonTop\"\n\t\t>\n\t\t\t<svg xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"12\" height=\"12\" fill=\"none\" viewBox=\"0 0 12 12\">\n\t\t\t\t<path fill=\"#fff\" d=\"M2 0a2 2 0 0 0-2 2v2h1.5V2a.5.5 0 0 1 .5-.5h2V0H2Zm2 10.5H2a.5.5 0 0 1-.5-.5V8H0v2a2 2 0 0 0 2 2h2v-1.5ZM8 12v-1.5h2a.5.5 0 0 0 .5-.5V8H12v2a2 2 0 0 1-2 2H8Zm2-12a2 2 0 0 1 2 2v2h-1.5V2a.5.5 0 0 0-.5-.5H8V0h2Z\" \/>\n\t\t\t<\/svg>\n\t\t<\/button><\/figure>\n<\/figure>\n\n\n\n<figure class=\"wp-block-gallery has-nested-images columns-default is-cropped wp-block-gallery-3 is-layout-flex wp-block-gallery-is-layout-flex\">\n<figure data-wp-context=\"{&quot;imageId&quot;:&quot;69d7bab822a71&quot;}\" data-wp-interactive=\"core\/image\" data-wp-key=\"69d7bab822a71\" class=\"wp-block-image size-full has-custom-border wp-lightbox-container\"><img loading=\"lazy\" decoding=\"async\" width=\"1702\" height=\"1296\" data-wp-class--hide=\"state.isContentHidden\" data-wp-class--show=\"state.isContentVisible\" data-wp-init=\"callbacks.setButtonStyles\" data-wp-on--click=\"actions.showLightbox\" data-wp-on--load=\"callbacks.setButtonStyles\" data-wp-on-window--resize=\"callbacks.setButtonStyles\" data-id=\"541\" src=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/CM-1.png\" alt=\"\" class=\"wp-image-541\" style=\"border-radius:18px;box-shadow:var(--wp--preset--shadow--natural)\" srcset=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/CM-1.png 1702w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/CM-1-300x228.png 300w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/CM-1-1024x780.png 1024w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/CM-1-768x585.png 768w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/CM-1-1536x1170.png 1536w\" sizes=\"auto, (max-width: 1702px) 100vw, 1702px\" \/><button\n\t\t\tclass=\"lightbox-trigger\"\n\t\t\ttype=\"button\"\n\t\t\taria-haspopup=\"dialog\"\n\t\t\taria-label=\"\u653e\u5927\"\n\t\t\tdata-wp-init=\"callbacks.initTriggerButton\"\n\t\t\tdata-wp-on--click=\"actions.showLightbox\"\n\t\t\tdata-wp-style--right=\"state.imageButtonRight\"\n\t\t\tdata-wp-style--top=\"state.imageButtonTop\"\n\t\t>\n\t\t\t<svg xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"12\" height=\"12\" fill=\"none\" viewBox=\"0 0 12 12\">\n\t\t\t\t<path fill=\"#fff\" d=\"M2 0a2 2 0 0 0-2 2v2h1.5V2a.5.5 0 0 1 .5-.5h2V0H2Zm2 10.5H2a.5.5 0 0 1-.5-.5V8H0v2a2 2 0 0 0 2 2h2v-1.5ZM8 12v-1.5h2a.5.5 0 0 0 .5-.5V8H12v2a2 2 0 0 1-2 2H8Zm2-12a2 2 0 0 1 2 2v2h-1.5V2a.5.5 0 0 0-.5-.5H8V0h2Z\" \/>\n\t\t\t<\/svg>\n\t\t<\/button><\/figure>\n\n\n\n<figure data-wp-context=\"{&quot;imageId&quot;:&quot;69d7bab822f75&quot;}\" data-wp-interactive=\"core\/image\" data-wp-key=\"69d7bab822f75\" class=\"wp-block-image size-full has-custom-border wp-lightbox-container\"><img loading=\"lazy\" decoding=\"async\" width=\"1814\" height=\"1272\" data-wp-class--hide=\"state.isContentHidden\" data-wp-class--show=\"state.isContentVisible\" data-wp-init=\"callbacks.setButtonStyles\" data-wp-on--click=\"actions.showLightbox\" data-wp-on--load=\"callbacks.setButtonStyles\" data-wp-on-window--resize=\"callbacks.setButtonStyles\" data-id=\"542\" src=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JPCC-2.png\" alt=\"\" class=\"wp-image-542\" style=\"border-radius:18px;box-shadow:var(--wp--preset--shadow--natural)\" srcset=\"http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JPCC-2.png 1814w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JPCC-2-300x210.png 300w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JPCC-2-1024x718.png 1024w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JPCC-2-768x539.png 768w, http:\/\/ideas.zhut.group\/wp-content\/uploads\/2025\/06\/JPCC-2-1536x1077.png 1536w\" sizes=\"auto, (max-width: 1814px) 100vw, 1814px\" \/><button\n\t\t\tclass=\"lightbox-trigger\"\n\t\t\ttype=\"button\"\n\t\t\taria-haspopup=\"dialog\"\n\t\t\taria-label=\"\u653e\u5927\"\n\t\t\tdata-wp-init=\"callbacks.initTriggerButton\"\n\t\t\tdata-wp-on--click=\"actions.showLightbox\"\n\t\t\tdata-wp-style--right=\"state.imageButtonRight\"\n\t\t\tdata-wp-style--top=\"state.imageButtonTop\"\n\t\t>\n\t\t\t<svg xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"12\" height=\"12\" fill=\"none\" viewBox=\"0 0 12 12\">\n\t\t\t\t<path fill=\"#fff\" d=\"M2 0a2 2 0 0 0-2 2v2h1.5V2a.5.5 0 0 1 .5-.5h2V0H2Zm2 10.5H2a.5.5 0 0 1-.5-.5V8H0v2a2 2 0 0 0 2 2h2v-1.5ZM8 12v-1.5h2a.5.5 0 0 0 .5-.5V8H12v2a2 2 0 0 1-2 2H8Zm2-12a2 2 0 0 1 2 2v2h-1.5V2a.5.5 0 0 0-.5-.5H8V0h2Z\" \/>\n\t\t\t<\/svg>\n\t\t<\/button><\/figure>\n<\/figure>\n","protected":false},"excerpt":{"rendered":"<p>Ultimately, theoretical work must translate into practi [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-391","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/pages\/391","targetHints":{"allow":["GET"]}}],"collection":[{"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/comments?post=391"}],"version-history":[{"count":13,"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/pages\/391\/revisions"}],"predecessor-version":[{"id":550,"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/pages\/391\/revisions\/550"}],"wp:attachment":[{"href":"http:\/\/ideas.zhut.group\/index.php\/wp-json\/wp\/v2\/media?parent=391"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}