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background-image:none; border:1px solid transparent; white-space:nowrap; font-size:12px; line-height:1.42857; border-radius:4px; -webkit-user-select:none; -moz-user-select:none; -ms-user-select:none; user-select:none; text-decoration:none; padding:6px 12px; width:initial; } .kudos-widget .kudos-widget-article a.blue-background { background-color:#2b7cb5; color:#fff!important; text-decoration:none; } .kudos-widget .kudos-widget-article .kudos-widget-intro-and-logo { height:30px; } .kudos-widget .kudos-widget-article .kudos-widget-article-readmore-btn-container { text-align:right; } .kudos-widget .kudos-widget-article .inline-block, .kudos-widget .kudos-widget-article ul.inline-list-commas > li { display:inline-block; margin-left: 10px; } @media (max-width: 600px) { .kudos-widget .kudos-widget-article .kudos-box-with-avatar > ul > li.group-of-authors { background-image:none!important; background-size:0 0; padding-left:10px; min-height:0; } }</style><div class="kudos-widget ng-non-bindable" ngNonBindable> <div class="kudos-widget-article"> <div class="kudos-widget-intro-and-logo"> <a target="_blank" href="https://www.growkudos.com/"><img src="https://api.growkudos.com/logo" alt="Kudos Logo" class="kudos-widget-article-logo-img"/></a> </div> <div> <h1 class="kudos-article-title"> How to use known crystal structures to explore structures of unknown compounds </h1> </div> <div class="kudos-box kudos-box-with-avatar"> <h3>What is it about?</h3> <div class="wrap-words"> <p class="preserve-line-breaks">It's a paper about using the atomic structures of crystals as templates for prediction of new crystal structures. The idea is that molecules will form similar crystal structures to those of previously known structures so by using known structures as analogues you can predict new ones. We pick known structures as analogues by looking at how similar the molecules in the known structures are as driven by shape comparison and use methods to align the unknown in the known structure then use computational methods to optimise the resulting model.</p> </div> </div> <div class="kudos-box kudos-box-with-avatar"> <h3> Why is it important? </h3> <div class="wrap-words"> <p class="preserve-line-breaks">The paper explores making more use of information available to all to enhance crystal structure prediction (CSP). Most current crystal structure prediction methods perform global searches to generate as many 'possible' structures as they can but this can take a very large amount of computational resource. Focusing on structures that are already known has the potential to reduce the computational demands in CSP.</p> </div> </div> <div class="kudos-widget-article-readmore-btn-container"> <a class="btn btn-md btn-block blue-background" target="_blank" href="https://www.growkudos.com/articles/10.1107/s2052520616006533?utm_medium=widget&utm_source=publication-widget">Read more on Kudos…</a> </div> <div class="with-bottom-small-margin"> <div class="inline-block"> The following have contributed to this page: </div> <div class="inline-block"> Jason Cole </div> </div> </div></div>' ,"url"));