{"id":874,"date":"2022-04-14T13:43:49","date_gmt":"2022-04-14T20:43:49","guid":{"rendered":"https:\/\/faculty.engineering.asu.edu\/hong\/?page_id=874"},"modified":"2025-10-18T15:57:00","modified_gmt":"2025-10-18T22:57:00","slug":"crystal-structure-prediction-space-group","status":"publish","type":"page","link":"https:\/\/faculty.engineering.asu.edu\/hong\/crystal-structure-prediction-space-group\/","title":{"rendered":"Crystal Structure Prediction (Space Group)"},"content":{"rendered":"<div class=\"wp-bootstrap-blocks-container container mb-2\">\n\t\n<div class=\"wp-bootstrap-blocks-row row\">\n\t\n\n<div class=\"col-12 col-md-10\">\n\t\t\t\n<div class=\"wp-bootstrap-blocks-container container mb-2\">\n\t\n<script>\nvar gform;gform||(document.addEventListener(\"gform_main_scripts_loaded\",function(){gform.scriptsLoaded=!0}),document.addEventListener(\"gform\/theme\/scripts_loaded\",function(){gform.themeScriptsLoaded=!0}),window.addEventListener(\"DOMContentLoaded\",function(){gform.domLoaded=!0}),gform={domLoaded:!1,scriptsLoaded:!1,themeScriptsLoaded:!1,isFormEditor:()=>\"function\"==typeof InitializeEditor,callIfLoaded:function(o){return!(!gform.domLoaded||!gform.scriptsLoaded||!gform.themeScriptsLoaded&&!gform.isFormEditor()||(gform.isFormEditor()&&console.warn(\"The use of gform.initializeOnLoaded() is deprecated in the form editor context and will be removed in Gravity Forms 3.1.\"),o(),0))},initializeOnLoaded:function(o){gform.callIfLoaded(o)||(document.addEventListener(\"gform_main_scripts_loaded\",()=>{gform.scriptsLoaded=!0,gform.callIfLoaded(o)}),document.addEventListener(\"gform\/theme\/scripts_loaded\",()=>{gform.themeScriptsLoaded=!0,gform.callIfLoaded(o)}),window.addEventListener(\"DOMContentLoaded\",()=>{gform.domLoaded=!0,gform.callIfLoaded(o)}))},hooks:{action:{},filter:{}},addAction:function(o,r,e,t){gform.addHook(\"action\",o,r,e,t)},addFilter:function(o,r,e,t){gform.addHook(\"filter\",o,r,e,t)},doAction:function(o){gform.doHook(\"action\",o,arguments)},applyFilters:function(o){return gform.doHook(\"filter\",o,arguments)},removeAction:function(o,r){gform.removeHook(\"action\",o,r)},removeFilter:function(o,r,e){gform.removeHook(\"filter\",o,r,e)},addHook:function(o,r,e,t,n){null==gform.hooks[o][r]&&(gform.hooks[o][r]=[]);var d=gform.hooks[o][r];null==n&&(n=r+\"_\"+d.length),gform.hooks[o][r].push({tag:n,callable:e,priority:t=null==t?10:t})},doHook:function(r,o,e){var t;if(e=Array.prototype.slice.call(e,1),null!=gform.hooks[r][o]&&((o=gform.hooks[r][o]).sort(function(o,r){return o.priority-r.priority}),o.forEach(function(o){\"function\"!=typeof(t=o.callable)&&(t=window[t]),\"action\"==r?t.apply(null,e):e[0]=t.apply(null,e)})),\"filter\"==r)return e[0]},removeHook:function(o,r,t,n){var e;null!=gform.hooks[o][r]&&(e=(e=gform.hooks[o][r]).filter(function(o,r,e){return!!(null!=n&&n!=o.tag||null!=t&&t!=o.priority)}),gform.hooks[o][r]=e)}});\n<\/script>\n\n                <div class='gf_browser_gecko gform_wrapper gravity-theme gform-theme--no-framework' data-form-theme='gravity-theme' data-form-index='0' id='gform_wrapper_3' >\n                        <div class='gform_heading'>\n                            <h2 class=\"gform_title\">CSP Based on Graph Neural Networks<\/h2>\n                            <p class='gform_description'><\/p>\n                        <\/div><form method='post' enctype='multipart\/form-data'  id='gform_3'  action='\/hong\/wp-json\/wp\/v2\/pages\/874' data-formid='3' novalidate>\n                        <div class='gform-body gform_body'><div id='gform_fields_3' class='gform_fields top_label form_sublabel_below description_below validation_below'><div id=\"field_3_1\" class=\"gfield gfield--type-text gfield--width-quarter gfield_contains_required field_sublabel_below gfield--no-description field_description_below field_validation_below gfield_visibility_visible\"  ><label class='gfield_label gform-field-label' for='input_3_1'>Element #1<span class=\"gfield_required\"><span class=\"gfield_required gfield_required_text\">(Required)<\/span><\/span><\/label><div class='ginput_container ginput_container_text'><input name='input_1' id='input_3_1' type='text' value='Hf' class='large' maxlength='2'    aria-required=\"true\" aria-invalid=\"false\"   \/><\/div><\/div><div id=\"field_3_2\" class=\"gfield gfield--type-text gfield--width-quarter gfield_contains_required field_sublabel_below gfield--no-description field_description_below field_validation_below gfield_visibility_visible\"  ><label class='gfield_label gform-field-label' for='input_3_2'>Composition #1<span class=\"gfield_required\"><span class=\"gfield_required gfield_required_text\">(Required)<\/span><\/span><\/label><div class='ginput_container ginput_container_text'><input name='input_2' id='input_3_2' type='text' value='100' class='large'     aria-required=\"true\" aria-invalid=\"false\"   \/><\/div><\/div><div data-fieldId=\"2\" class=\"spacer gfield\" style=\"grid-column: span 6;\" data-groupId=\"ca8e595b\"><\/div><div id=\"field_3_3\" class=\"gfield gfield--type-text gfield--width-quarter field_sublabel_below gfield--no-description field_description_below field_validation_below gfield_visibility_visible\"  ><label class='gfield_label gform-field-label' for='input_3_3'>Element #2<\/label><div class='ginput_container ginput_container_text'><input name='input_3' id='input_3_3' type='text' value='' class='large' maxlength='2'     aria-invalid=\"false\"   \/><\/div><\/div><div id=\"field_3_4\" class=\"gfield gfield--type-text gfield--width-quarter field_sublabel_below gfield--no-description field_description_below field_validation_below gfield_visibility_visible\"  ><label class='gfield_label gform-field-label' for='input_3_4'>Composition #2<\/label><div class='ginput_container ginput_container_text'><input name='input_4' id='input_3_4' type='text' value='' class='large'      aria-invalid=\"false\"   \/><\/div><\/div><div data-fieldId=\"4\" class=\"spacer gfield\" style=\"grid-column: span 6;\" data-groupId=\"c631bc93\"><\/div><div id=\"field_3_5\" class=\"gfield gfield--type-text gfield--width-quarter field_sublabel_below gfield--no-description field_description_below field_validation_below gfield_visibility_visible\"  ><label class='gfield_label gform-field-label' for='input_3_5'>Element #3<\/label><div class='ginput_container ginput_container_text'><input name='input_5' id='input_3_5' type='text' value='' class='large' maxlength='2'     aria-invalid=\"false\"   \/><\/div><\/div><div id=\"field_3_6\" class=\"gfield gfield--type-text gfield--width-quarter field_sublabel_below gfield--no-description field_description_below field_validation_below gfield_visibility_visible\"  ><label class='gfield_label gform-field-label' for='input_3_6'>Composition #3<\/label><div class='ginput_container ginput_container_text'><input name='input_6' id='input_3_6' type='text' value='' class='large'      aria-invalid=\"false\"   \/><\/div><\/div><div data-fieldId=\"6\" class=\"spacer gfield\" style=\"grid-column: span 6;\" data-groupId=\"46328b95\"><\/div><div id=\"field_3_7\" class=\"gfield gfield--type-text gfield--width-quarter field_sublabel_below gfield--no-description field_description_below field_validation_below gfield_visibility_visible\"  ><label class='gfield_label gform-field-label' for='input_3_7'>Element #4<\/label><div class='ginput_container ginput_container_text'><input name='input_7' id='input_3_7' type='text' value='' class='large' maxlength='2'     aria-invalid=\"false\"   \/><\/div><\/div><div id=\"field_3_8\" class=\"gfield gfield--type-text gfield--width-quarter field_sublabel_below gfield--no-description field_description_below field_validation_below gfield_visibility_visible\"  ><label class='gfield_label gform-field-label' for='input_3_8'>Composition #4<\/label><div class='ginput_container ginput_container_text'><input name='input_8' id='input_3_8' type='text' value='' class='large'      aria-invalid=\"false\"   \/><\/div><\/div><div data-fieldId=\"8\" class=\"spacer gfield\" style=\"grid-column: span 6;\" data-groupId=\"b8398be2\"><\/div><\/div><\/div>\n        <div class='gform-footer gform_footer top_label'> <input type='submit' id='gform_submit_button_3' class='gform_button button' onclick='gform.submission.handleButtonClick(this);' data-submission-type='submit' value='Compute'  \/> \n            <input type='hidden' class='gform_hidden' name='gform_submission_method' data-js='gform_submission_method_3' value='postback' \/>\n            <input type='hidden' class='gform_hidden' name='gform_theme' data-js='gform_theme_3' id='gform_theme_3' value='gravity-theme' \/>\n            <input type='hidden' class='gform_hidden' name='gform_style_settings' data-js='gform_style_settings_3' id='gform_style_settings_3' value='[]' \/>\n            <input type='hidden' class='gform_hidden' name='is_submit_3' value='1' \/>\n            <input type='hidden' class='gform_hidden' name='gform_submit' value='3' \/>\n            \n            <input type='hidden' class='gform_hidden' name='gform_currency' data-currency='USD' value='u4x2pcmt7HQ1leog4GQUJzUjJtTRH7FRmuoiKVzAj6rI7hSK\/pBeL67riz54jE57C+lZo76lUt\/9ajvbJ7hJjSpU7IOg28D5q4\/Si4yBWTX8TI8=' \/>\n            <input type='hidden' class='gform_hidden' name='gform_unique_id' value='' \/>\n            <input type='hidden' class='gform_hidden' name='state_3' value='WyJbXSIsIjE4MzhiNGEzNzA5ODZkNTQ4ZDI2Njg0OGFmOTZlNjY1Il0=' \/>\n            <input type='hidden' autocomplete='off' class='gform_hidden' name='gform_target_page_number_3' id='gform_target_page_number_3' value='0' \/>\n            <input type='hidden' autocomplete='off' class='gform_hidden' name='gform_source_page_number_3' id='gform_source_page_number_3' value='1' \/>\n            <input type='hidden' name='gform_field_values' value='' \/>\n            \n        <\/div>\n                        <\/form>\n                        <\/div><script>\ngform.initializeOnLoaded( function() {gformInitSpinner( 3, 'https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/plugins\/gravityforms\/images\/spinner.svg', true );jQuery('#gform_ajax_frame_3').on('load',function(){var contents = jQuery(this).contents().find('*').html();var is_postback = contents.indexOf('GF_AJAX_POSTBACK') >= 0;if(!is_postback){return;}var form_content = jQuery(this).contents().find('#gform_wrapper_3');var is_confirmation = jQuery(this).contents().find('#gform_confirmation_wrapper_3').length > 0;var is_redirect = contents.indexOf('gformRedirect(){') >= 0;var is_form = form_content.length > 0 && ! is_redirect && ! is_confirmation;var mt = parseInt(jQuery('html').css('margin-top'), 10) + parseInt(jQuery('body').css('margin-top'), 10) + 100;if(is_form){jQuery('#gform_wrapper_3').html(form_content.html());if(form_content.hasClass('gform_validation_error')){jQuery('#gform_wrapper_3').addClass('gform_validation_error');} else {jQuery('#gform_wrapper_3').removeClass('gform_validation_error');}setTimeout( function() { \/* delay the scroll by 50 milliseconds to fix a bug in chrome *\/  }, 50 );if(window['gformInitDatepicker']) {gformInitDatepicker();}if(window['gformInitPriceFields']) {gformInitPriceFields();}var current_page = jQuery('#gform_source_page_number_3').val();gformInitSpinner( 3, 'https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/plugins\/gravityforms\/images\/spinner.svg', true );jQuery(document).trigger('gform_page_loaded', [3, current_page]);window['gf_submitting_3'] = false;}else if(!is_redirect){var confirmation_content = jQuery(this).contents().find('.GF_AJAX_POSTBACK').html();if(!confirmation_content){confirmation_content = contents;}jQuery('#gform_wrapper_3').replaceWith(confirmation_content);jQuery(document).trigger('gform_confirmation_loaded', [3]);window['gf_submitting_3'] = false;wp.a11y.speak(jQuery('#gform_confirmation_message_3').text());}else{jQuery('#gform_3').append(contents);if(window['gformRedirect']) {gformRedirect();}}jQuery(document).trigger(\"gform_pre_post_render\", [{ formId: \"3\", currentPage: \"current_page\", abort: function() { this.preventDefault(); } }]);        if (event && event.defaultPrevented) {                return;        }        const gformWrapperDiv = document.getElementById( \"gform_wrapper_3\" );        if ( gformWrapperDiv ) {            const visibilitySpan = document.createElement( \"span\" );            visibilitySpan.id = \"gform_visibility_test_3\";            gformWrapperDiv.insertAdjacentElement( \"afterend\", visibilitySpan );        }        const visibilityTestDiv = document.getElementById( \"gform_visibility_test_3\" );        let postRenderFired = false;        function triggerPostRender() {            if ( postRenderFired ) {                return;            }            postRenderFired = true;            gform.core.triggerPostRenderEvents( 3, current_page );            if ( visibilityTestDiv ) {                visibilityTestDiv.parentNode.removeChild( visibilityTestDiv );            }        }        function debounce( func, wait, immediate ) {            var timeout;            return function() {                var context = this, args = arguments;                var later = function() {                    timeout = null;                    if ( !immediate ) func.apply( context, args );                };                var callNow = immediate && !timeout;                clearTimeout( timeout );                timeout = setTimeout( later, wait );                if ( callNow ) func.apply( context, args );            };        }        const debouncedTriggerPostRender = debounce( function() {            triggerPostRender();        }, 200 );        if ( visibilityTestDiv && visibilityTestDiv.offsetParent === null ) {            const observer = new MutationObserver( ( mutations ) => {                mutations.forEach( ( mutation ) => {                    if ( mutation.type === 'attributes' && visibilityTestDiv.offsetParent !== null ) {                        debouncedTriggerPostRender();                        observer.disconnect();                    }                });            });            observer.observe( document.body, {                attributes: true,                childList: false,                subtree: true,                attributeFilter: [ 'style', 'class' ],            });        } else {            triggerPostRender();        }    } );} );\n<\/script>\n\n<\/div>\n\n\n\n<figure class=\"wp-block-image size-large is-resized\"><img decoding=\"async\" src=\"https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2025\/10\/MAPP-scaled.png\" alt=\"\" class=\"wp-image-760\" style=\"width:152px;height:74px\"\/><\/figure>\n\n\n\n<p>Cite this model: <\/p>\n<p>Qi-Jun Hong, A melting temperature database and a neural network model for melting temperature prediction, arXiv, 2021. <a href=\"https:\/\/arxiv.org\/abs\/2110.10748\"> Download<\/a>. <\/p>\n<p>Qi-Jun Hong, Sergey V Ushakov, Axel van de Walle, and Alexandra Navrotsky, Melting temperature prediction using a graph neural network model: From ancient minerals to new materials, PNAS, 2022. <a href=\"https:\/\/doi.org\/10.1073\/pnas.2209630119\"> Download<\/a>. <\/p>\n\n\n\n<p>This model is currently deployed on Microsoft Azure and the Research Computing facilities at ASU. Due to network limit, computation may take up to 10 seconds.<\/p>\n\n\n\n<p><h2>Metrics<\/h2><\/p>\n\n\n\n<p>AUC training score:  0.998<\/p>\n<p>AUC  testing score:  0.961<\/p>\n<p>F1 training score:  0.86<\/p>\n<p>F1  testing score:  0.66<\/p>\n\n\n\n<p><h2> About this model <\/h2><\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1500\" height=\"540\" src=\"https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2021\/09\/GNN_arch-1500x540.jpg\" alt=\"\" class=\"wp-image-760\" srcset=\"https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2021\/09\/GNN_arch-1500x540.jpg 1500w, https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2021\/09\/GNN_arch-500x180.jpg 500w, https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2021\/09\/GNN_arch-1000x360.jpg 1000w, https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2021\/09\/GNN_arch-1536x553.jpg 1536w, https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2021\/09\/GNN_arch-2048x737.jpg 2048w\" sizes=\"auto, (max-width: 1500px) 100vw, 1500px\" \/><figcaption class=\"wp-element-caption\">This model is based on Graph Neural Network (GNN) and Residual Neural Network (ResNet).<\/figcaption><\/figure>\n\n\n\n<p><\/p>\n\n\t<\/div>\n\n\n\n<div class=\"col-12\">\n\t\t\t\n\n<p><h2>Video Introduction<\/h2><\/p>\n\n\n\n<figure class=\"wp-block-video\"><video height=\"1120\" style=\"aspect-ratio: 1920 \/ 1120;\" width=\"1920\" controls src=\"https:\/\/faculty.engineering.asu.edu\/hong\/wp-content\/uploads\/sites\/65\/2022\/03\/GMT20220310-041327_Recording_1920x1120_3.mp4\"><\/video><\/figure>\n\n\t<\/div>\n\n<\/div>\n\n<\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":149,"featured_media":0,"parent":0,"menu_order":20,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_acf_changed":false,"footnotes":""},"class_list":["post-874","page","type-page","status-publish","hentry"],"uds_featured_image":null,"acf":[],"_links":{"self":[{"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/pages\/874","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/users\/149"}],"replies":[{"embeddable":true,"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/comments?post=874"}],"version-history":[{"count":0,"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/pages\/874\/revisions"}],"wp:attachment":[{"href":"https:\/\/faculty.engineering.asu.edu\/hong\/wp-json\/wp\/v2\/media?parent=874"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}