# Predicting atomic structures proves useful in energy and sustainability

**URL:** <https://community.materialssquare.com/t/predicting-atomic-structures-proves-useful-in-energy-and-sustainability/1029>\
**Category:** News\
**Created:** [December 11, 2024, 3:45pm UTC](https://community.materialssquare.com/t/predicting-atomic-structures-proves-useful-in-energy-and-sustainability/1029 "2024-12-11T15:45:11Z")\
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**Author:** ![gabriele1](https://yyz1.discourse-cdn.com/flex003/user_avatar/community.materialssquare.com/gabriele1/32/20_2.png) [@gabriele1](https://community.materialssquare.com/u/gabriele1)\
**Post date:** [December 11, 2024, 3:45pm UTC](https://community.materialssquare.com/t/predicting-atomic-structures-proves-useful-in-energy-and-sustainability/1029/1 "2024-12-11T15:45:11Z")

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Researchers at Lawrence Livermore National Laboratory (LLNL) have developed an innovative method combining generative AI and first-principles simulations to predict complex three-dimensional atomic structures. This approach, detailed in a study published in _Machine Learning: Science and Technology_, employs diffusion models conditioned on X-ray absorption near edge structure (XANES) spectroscopy data to accurately determine atomic arrangements, particularly for shapeless or disordered materials. The scalable model bridges nanoscale to microscale features, making it applicable to areas such as grain boundaries and phase interfaces. Beyond structural analysis, this technique supports inverse design, enabling the engineering of materials with desired properties, advancing energy and sustainability technologies.

For more details, please continue reading the full article under the following link:

> **[Predicting atomic structures proves useful in energy and sustainability](https://phys.org/news/2024-12-atomic-energy-sustainability.html)**
>
> Researchers at Lawrence Livermore National Laboratory (LLNL) have developed a new approach that combines generative artificial intelligence (AI) and first-principles simulations to predict three-dimensional atomic structures of highly complex...

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In general, if you enjoy reading this kind of scientific news articles, I would also be keen to connect with fellow researchers based on common research interests in materials science, including the possibility to discuss about any potential interest in the Materials Square cloud-based online platform ( [www.matsq.com](http://www.matsq.com) ), designed for streamlining the execution of materials and molecular modelling simulations!

Best regards,

Dr. Gabriele Mogni  
Technical Consultant and EU Representative of Virtual Lab Inc., the parent company of the Materials Square platform  
Website: [Home | Virtual Lab Inc.](http://www.virtuallab.co.kr/en/)  
Email: gabriele@simulation.re.kr

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